2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate

C89H98F5N33O32 — CID 162030767

IUPAC2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate
SMILESCOC(=O)CC[C@@H](COC=O)Nc1ccn(C2O[C@@](CO)(N=[N+]=[N-])C(O)[C@@H]2F)c(=O)n1.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(NCC(=O)O)nc2=O)[C@@H](F)C1O.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(N[C@@H](COC=O)Cc3cc4ccccc4[nH]3)nc2=O)[C@@H](F)C1O.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(N[C@@H](Cc3cc4ccccc4[nH]3)OC=O)nc2=O)[C@@H](F)C1O.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(N[C@H](COC=O)Cc3cc4ccccc4[nH]3)nc2=O)[C@@H](F)C1O
InChIInChI=1S/2C21H22FN7O6.C20H20FN7O6.C16H21FN6O8.C11H13FN6O6/c2*22-17-18(32)21(10-30,27-28-23)35-19(17)29-6-5-16(26-20(29)33)25-14(9-34-11-31)8-13-7-12-3-1-2-4-15(12)24-13;21-16-17(31)20(9-29,26-27-22)34-18(16)28-6-5-14(25-19(28)32)24-15(33-10-30)8-12-7-11-3-1-2-4-13(11)23-12;1-29-11(26)3-2-9(6-30-8-25)19-10-4-5-23(15(28)20-10)14-12(17)13(27)16(7-24,31-14)21-22-18;12-7-8(22)11(4-19,16-17-13)24-9(7)18-2-1-5(15-10(18)23)14-3-6(20)21/h2*1-7,11,14,17-19,24,30,32H,8-10H2,(H,25,26,33);1-7,10,15-18,23,29,31H,8-9H2,(H,24,25,32);4-5,8-9,12-14,24,27H,2-3,6-7H2,1H3,(H,19,20,28);1-2,7-9,19,22H,3-4H2,(H,20,21)(H,14,15,23)/t14-,17+,18?,19?,21-;14-,17-,18?,19?,21+;15-,16+,17?,18?,20-;9-,12-,13?,14?,16+;7-,8?,9?,11+/m10100/s1
InChIKeyYVZMXNLYYWDNRB-AHUWAMNXSA-N
MW2236.95 g/mol
LogP1.74
Rot. Bonds46

About 2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate

2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate (PubChem CID 162030767) has the molecular formula C89H98F5N33O32 and a molecular weight of 2236.95 g/mol. Its IUPAC name is 2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate.

Molecular Properties

Compound Name2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate
PubChem CID162030767
Molecular FormulaC89H98F5N33O32
Molecular Weight2236.95 g/mol
Exact Mass2235.70
IUPAC Name2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate
SMILESCOC(=O)CC[C@@H](COC=O)Nc1ccn(C2O[C@@](CO)(N=[N+]=[N-])C(O)[C@@H]2F)c(=O)n1.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(NCC(=O)O)nc2=O)[C@@H](F)C1O.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(N[C@@H](COC=O)Cc3cc4ccccc4[nH]3)nc2=O)[C@@H](F)C1O.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(N[C@@H](Cc3cc4ccccc4[nH]3)OC=O)nc2=O)[C@@H](F)C1O.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(N[C@H](COC=O)Cc3cc4ccccc4[nH]3)nc2=O)[C@@H](F)C1O
InChIInChI=1S/2C21H22FN7O6.C20H20FN7O6.C16H21FN6O8.C11H13FN6O6/c2*22-17-18(32)21(10-30,27-28-23)35-19(17)29-6-5-16(26-20(29)33)25-14(9-34-11-31)8-13-7-12-3-1-2-4-15(12)24-13;21-16-17(31)20(9-29,26-27-22)34-18(16)28-6-5-14(25-19(28)32)24-15(33-10-30)8-12-7-11-3-1-2-4-13(11)23-12;1-29-11(26)3-2-9(6-30-8-25)19-10-4-5-23(15(28)20-10)14-12(17)13(27)16(7-24,31-14)21-22-18;12-7-8(22)11(4-19,16-17-13)24-9(7)18-2-1-5(15-10(18)23)14-3-6(20)21/h2*1-7,11,14,17-19,24,30,32H,8-10H2,(H,25,26,33);1-7,10,15-18,23,29,31H,8-9H2,(H,24,25,32);4-5,8-9,12-14,24,27H,2-3,6-7H2,1H3,(H,19,20,28);1-2,7-9,19,22H,3-4H2,(H,20,21)(H,14,15,23)/t14-,17+,18?,19?,21-;14-,17-,18?,19?,21+;15-,16+,17?,18?,20-;9-,12-,13?,14?,16+;7-,8?,9?,11+/m10100/s1
InChIKeyYVZMXNLYYWDNRB-AHUWAMNXSA-N
XLogP1.74
TPSA943.02 Ų
H-Bond Donors19
H-Bond Acceptors51
Rotatable Bonds46
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002236.95
LogP ≤ 51.74
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate
CID 56967104
dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate
CID 56967103
[(2R,4S)-2-azido-3-benzoyloxy-4-fluoro-5-[4-[[(2S)-1-formyloxy-4-methylsulfanylbutan-2-yl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-chlorobenzoate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-methylsulfanylbutyl] formate;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methylsulfanylpropyl] formate;methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 159358576
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(naphthalen-1-ylamino)pyrimidin-2-one
CID 86567821
4-(3-aminopropylamino)-1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175678149
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42637091
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91885104
1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25050792
1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123987863
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
CID 122419462
4-amino-1-[5-azido-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 22677591
octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 141242732

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate?
The IUPAC name of 2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate (CID 162030767) is 2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate.
What is the SMILES notation for 2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate?
The canonical SMILES for 2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate is COC(=O)CC[C@@H](COC=O)Nc1ccn(C2O[C@@](CO)(N=[N+]=[N-])C(O)[C@@H]2F)c(=O)n1.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(NCC(=O)O)nc2=O)[C@@H](F)C1O.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(N[C@@H](COC=O)Cc3cc4ccccc4[nH]3)nc2=O)[C@@H](F)C1O.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(N[C@@H](Cc3cc4ccccc4[nH]3)OC=O)nc2=O)[C@@H](F)C1O.[N-]=[N+]=N[C@]1(CO)OC(n2ccc(N[C@H](COC=O)Cc3cc4ccccc4[nH]3)nc2=O)[C@@H](F)C1O.
What is the InChIKey of 2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate?
The InChIKey is YVZMXNLYYWDNRB-AHUWAMNXSA-N. The full InChI is InChI=1S/2C21H22FN7O6.C20H20FN7O6.C16H21FN6O8.C11H13FN6O6/c2*22-17-18(32)21(10-30,27-28-23)35-19(17)29-6-5-16(26-20(29)33)25-14(9-34-11-31)8-13-7-12-3-1-2-4-15(12)24-13;21-16-17(31)20(9-29,26-27-22)34-18(16)28-6-5-14(25-19(28)32)24-15(33-10-30)8-12-7-11-3-1-2-4-13(11)23-12;1-29-11(26)3-2-9(6-30-8-25)19-10-4-5-23(15(28)20-10)14-12(17)13(27)16(7-24,31-14)21-22-18;12-7-8(22)11(4-19,16-17-13)24-9(7)18-2-1-5(15-10(18)23)14-3-6(20)21/h2*1-7,11,14,17-19,24,30,32H,8-10H2,(H,25,26,33);1-7,10,15-18,23,29,31H,8-9H2,(H,24,25,32);4-5,8-9,12-14,24,27H,2-3,6-7H2,1H3,(H,19,20,28);1-2,7-9,19,22H,3-4H2,(H,20,21)(H,14,15,23)/t14-,17+,18?,19?,21-;14-,17-,18?,19?,21+;15-,16+,17?,18?,20-;9-,12-,13?,14?,16+;7-,8?,9?,11+/m10100/s1.
What are the key properties of 2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate?
2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate has a molecular weight of 2236.95 g/mol, XLogP of 1.74, 46 rotatable bonds, 19 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]acetic acid;[(1R)-1-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-(1H-indol-2-yl)ethyl] formate;[(2S)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;[(2R)-2-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propyl] formate;methyl (4S)-4-[[1-[(3S,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-formyloxypentanoate is sourced from PubChem (CID 162030767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).