methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

C40H42N6O20 — CID 11251608

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3nc(OCc4ccccc4)c4ncn(O[C@H]5C[C@H](OC(C)=O)[C@@H](CO)O5)c4n3)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C40H42N6O20/c1-19(48)59-27-14-29(63-28(27)15-47)66-45-18-41-30-35(45)42-39(43-36(30)57-16-23-9-7-6-8-10-23)44-40(53)58-17-24-11-12-26(25(13-24)46(54)55)64-38-34(62-22(4)51)32(61-21(3)50)31(60-20(2)49)33(65-38)37(52)56-5/h6-13,18,27-29,31-34,38,47H,14-17H2,1-5H3,(H,42,43,44,53)/t27-,28+,29-,31-,32-,33-,34+,38+/m0/s1
InChIKeyYZVAEVPYNBCAHM-WVHMYPDGSA-N
MW926.80 g/mol
LogP1.60
Rot. Bonds17

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (PubChem CID 11251608) has the molecular formula C40H42N6O20 and a molecular weight of 926.80 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
PubChem CID11251608
Molecular FormulaC40H42N6O20
Molecular Weight926.80 g/mol
Exact Mass926.25
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3nc(OCc4ccccc4)c4ncn(O[C@H]5C[C@H](OC(C)=O)[C@@H](CO)O5)c4n3)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C40H42N6O20/c1-19(48)59-27-14-29(63-28(27)15-47)66-45-18-41-30-35(45)42-39(43-36(30)57-16-23-9-7-6-8-10-23)44-40(53)58-17-24-11-12-26(25(13-24)46(54)55)64-38-34(62-22(4)51)32(61-21(3)50)31(60-20(2)49)33(65-38)37(52)56-5/h6-13,18,27-29,31-34,38,47H,14-17H2,1-5H3,(H,42,43,44,53)/t27-,28+,29-,31-,32-,33-,34+,38+/m0/s1
InChIKeyYZVAEVPYNBCAHM-WVHMYPDGSA-N
XLogP1.60
TPSA322.95 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.80
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate 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

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylic acid
CID 11366241
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11366240
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11061121
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 10842048
methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 163813539
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate
CID 154954533
methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 121366701
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-nitrophenoxy)oxane-2-carboxylate
CID 11102791

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (CID 11251608) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3nc(OCc4ccccc4)c4ncn(O[C@H]5C[C@H](OC(C)=O)[C@@H](CO)O5)c4n3)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The InChIKey is YZVAEVPYNBCAHM-WVHMYPDGSA-N. The full InChI is InChI=1S/C40H42N6O20/c1-19(48)59-27-14-29(63-28(27)15-47)66-45-18-41-30-35(45)42-39(43-36(30)57-16-23-9-7-6-8-10-23)44-40(53)58-17-24-11-12-26(25(13-24)46(54)55)64-38-34(62-22(4)51)32(61-21(3)50)31(60-20(2)49)33(65-38)37(52)56-5/h6-13,18,27-29,31-34,38,47H,14-17H2,1-5H3,(H,42,43,44,53)/t27-,28+,29-,31-,32-,33-,34+,38+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 926.80 g/mol, XLogP of 1.60, 17 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 11251608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).