propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C48H62N12O14P2 — CID 159816146

IUPACpropan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.C=C1[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/2C24H31N6O7P/c2*1-13(2)36-23(33)15(4)29-38(34,37-16-8-6-5-7-9-16)35-11-17-14(3)18(10-19(17)31)30-12-26-20-21(30)27-24(25)28-22(20)32/h2*5-9,12-13,15,17-19,31H,3,10-11H2,1-2,4H3,(H,29,34)(H3,25,27,28,32)/t15-,17-,18-,19-,38+;15-,17-,18-,19-,38-/m00/s1
InChIKeyNLQKGKZFKMWXCC-DEAOIIGMSA-N
MW1093.04 g/mol
LogP4.63
Rot. Bonds20

About propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 159816146) has the molecular formula C48H62N12O14P2 and a molecular weight of 1093.04 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID159816146
Molecular FormulaC48H62N12O14P2
Molecular Weight1093.04 g/mol
Exact Mass1092.40
IUPAC Namepropan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.C=C1[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/2C24H31N6O7P/c2*1-13(2)36-23(33)15(4)29-38(34,37-16-8-6-5-7-9-16)35-11-17-14(3)18(10-19(17)31)30-12-26-20-21(30)27-24(25)28-22(20)32/h2*5-9,12-13,15,17-19,31H,3,10-11H2,1-2,4H3,(H,29,34)(H3,25,27,28,32)/t15-,17-,18-,19-,38+;15-,17-,18-,19-,38-/m00/s1
InChIKeyNLQKGKZFKMWXCC-DEAOIIGMSA-N
XLogP4.63
TPSA367.36 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.04
LogP ≤ 54.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate 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

ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137002216
propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-cyano-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156903576
propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 162713275
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992466
propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158257272
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137132857
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135997846
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992420
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992423
propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136630095
propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992424
propan-2-yl 2-[[[(2S,4S)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144606350

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 159816146) is propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.C=C1[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is NLQKGKZFKMWXCC-DEAOIIGMSA-N. The full InChI is InChI=1S/2C24H31N6O7P/c2*1-13(2)36-23(33)15(4)29-38(34,37-16-8-6-5-7-9-16)35-11-17-14(3)18(10-19(17)31)30-12-26-20-21(30)27-24(25)28-22(20)32/h2*5-9,12-13,15,17-19,31H,3,10-11H2,1-2,4H3,(H,29,34)(H3,25,27,28,32)/t15-,17-,18-,19-,38+;15-,17-,18-,19-,38-/m00/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1093.04 g/mol, XLogP of 4.63, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159816146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).