2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C31H38N7O8P — CID 66576122

IUPAC2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)C#N
InChIInChI=1S/C31H38N7O8P/c1-18(27(40)43-16-30(2,3)4)37-47(41,46-21-13-9-11-19-10-7-8-12-20(19)21)44-14-22-24(39)31(5,15-32)28(45-22)38-17-34-23-25(38)35-29(33)36-26(23)42-6/h7-13,17-18,22,24,28,39H,14,16H2,1-6H3,(H,37,41)(H2,33,35,36)/t18-,22+,24+,28+,31+,47?/m0/s1
InChIKeyISMBAQFHYGUBGD-NSLZILBFSA-N
MW667.66 g/mol
LogP4.13
Rot. Bonds11

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 66576122) has the molecular formula C31H38N7O8P and a molecular weight of 667.66 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID66576122
Molecular FormulaC31H38N7O8P
Molecular Weight667.66 g/mol
Exact Mass667.25
IUPAC Name2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)C#N
InChIInChI=1S/C31H38N7O8P/c1-18(27(40)43-16-30(2,3)4)37-47(41,46-21-13-9-11-19-10-7-8-12-20(19)21)44-14-22-24(39)31(5,15-32)28(45-22)38-17-34-23-25(38)35-29(33)36-26(23)42-6/h7-13,17-18,22,24,28,39H,14,16H2,1-6H3,(H,37,41)(H2,33,35,36)/t18-,22+,24+,28+,31+,47?/m0/s1
InChIKeyISMBAQFHYGUBGD-NSLZILBFSA-N
XLogP4.13
TPSA205.96 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.66
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 70914000
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 70914069
butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 70914051
3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 46853421
2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate
CID 75308914
carbon dioxide;methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-ethylphenoxy)phosphoryl]amino]propanoate
CID 159623342
2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 77451799
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 71565681
propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 77146858
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-quinoxalin-5-yloxyphosphoryl]amino]propanoate
CID 73292897
2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 139294612
1-phenylethyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 75232906

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 66576122) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)C#N.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is ISMBAQFHYGUBGD-NSLZILBFSA-N. The full InChI is InChI=1S/C31H38N7O8P/c1-18(27(40)43-16-30(2,3)4)37-47(41,46-21-13-9-11-19-10-7-8-12-20(19)21)44-14-22-24(39)31(5,15-32)28(45-22)38-17-34-23-25(38)35-29(33)36-26(23)42-6/h7-13,17-18,22,24,28,39H,14,16H2,1-6H3,(H,37,41)(H2,33,35,36)/t18-,22+,24+,28+,31+,47?/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 667.66 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 66576122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).