propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate

C23H32ClN6O10P — CID 166551558

IUPACpropan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate
SMILESC#C[C@]1(CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)OCOC(=O)OC(C)C)O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C23H32ClN6O10P/c1-7-23(15(31)8-16(40-23)30-10-26-17-18(25)27-21(24)28-19(17)30)9-36-41(34,29-14(6)20(32)38-12(2)3)37-11-35-22(33)39-13(4)5/h1,10,12-16,31H,8-9,11H2,2-6H3,(H,29,34)(H2,25,27,28)/t14-,15+,16-,23-,41+/m1/s1
InChIKeyGAFOINWPTWWEFF-KPNLSDFRSA-N
MW618.97 g/mol
LogP2.30
Rot. Bonds12

About propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate (PubChem CID 166551558) has the molecular formula C23H32ClN6O10P and a molecular weight of 618.97 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate
PubChem CID166551558
Molecular FormulaC23H32ClN6O10P
Molecular Weight618.97 g/mol
Exact Mass618.16
IUPAC Namepropan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate
SMILESC#C[C@]1(CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)OCOC(=O)OC(C)C)O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C23H32ClN6O10P/c1-7-23(15(31)8-16(40-23)30-10-26-17-18(25)27-21(24)28-19(17)30)9-36-41(34,29-14(6)20(32)38-12(2)3)37-11-35-22(33)39-13(4)5/h1,10,12-16,31H,8-9,11H2,2-6H3,(H,29,34)(H2,25,27,28)/t14-,15+,16-,23-,41+/m1/s1
InChIKeyGAFOINWPTWWEFF-KPNLSDFRSA-N
XLogP2.30
TPSA208.47 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.97
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxo-[2-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]propan-2-yl]phosphanium
CID 167276613
benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166551481
propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 166551553
benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166551552
decyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168741442
heptadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168741527
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate
CID 175774634
[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91126731
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
heptan-4-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 174205224
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate (CID 166551558) is propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate is C#C[C@]1(CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)OCOC(=O)OC(C)C)O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O.
What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate?
The InChIKey is GAFOINWPTWWEFF-KPNLSDFRSA-N. The full InChI is InChI=1S/C23H32ClN6O10P/c1-7-23(15(31)8-16(40-23)30-10-26-17-18(25)27-21(24)28-19(17)30)9-36-41(34,29-14(6)20(32)38-12(2)3)37-11-35-22(33)39-13(4)5/h1,10,12-16,31H,8-9,11H2,2-6H3,(H,29,34)(H2,25,27,28)/t14-,15+,16-,23-,41+/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate?
propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate has a molecular weight of 618.97 g/mol, XLogP of 2.30, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166551558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).