2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid

C20H25N7O12P2 — CID 59812599

IUPAC2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid
SMILESNC(CP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H](O)C1O)C(=O)O
InChIInChI=1S/C20H25N7O12P2/c21-11(19(30)31)7-40(33,34)39-41(35,36)37-6-12-14(28)15(29)18(38-12)27-9-24-13-16(22-8-23-17(13)27)26-20(32)25-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,28-29H,6-7,21H2,(H,30,31)(H,33,34)(H,35,36)(H2,22,23,25,26,32)/t11?,12-,14?,15+,18-/m1/s1
InChIKeyOKJAQAUPFNTOIC-YUSCFGQNSA-N
MW617.41 g/mol
LogP-0.18
Rot. Bonds11

About 2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid

2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid (PubChem CID 59812599) has the molecular formula C20H25N7O12P2 and a molecular weight of 617.41 g/mol. Its IUPAC name is 2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid
PubChem CID59812599
Molecular FormulaC20H25N7O12P2
Molecular Weight617.41 g/mol
Exact Mass617.10
IUPAC Name2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid
SMILESNC(CP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H](O)C1O)C(=O)O
InChIInChI=1S/C20H25N7O12P2/c21-11(19(30)31)7-40(33,34)39-41(35,36)37-6-12-14(28)15(29)18(38-12)27-9-24-13-16(22-8-23-17(13)27)26-20(32)25-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,28-29H,6-7,21H2,(H,30,31)(H,33,34)(H,35,36)(H2,22,23,25,26,32)/t11?,12-,14?,15+,18-/m1/s1
InChIKeyOKJAQAUPFNTOIC-YUSCFGQNSA-N
XLogP-0.18
TPSA290.80 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.41
LogP ≤ 5-0.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid 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

benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
CID 59812693
2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid
CID 24769532
2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469753
CID 172640163
CID 172640163
[(2R,3S,4R,5R)-5-[6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54173228
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
CID 57358508
[5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78065014
[(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71380415
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;phosphono dihydrogen phosphate
CID 173102358
3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid
CID 59812559
[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid (CID 59812599) is 2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid is NC(CP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H](O)C1O)C(=O)O.
What is the InChIKey of 2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid?
The InChIKey is OKJAQAUPFNTOIC-YUSCFGQNSA-N. The full InChI is InChI=1S/C20H25N7O12P2/c21-11(19(30)31)7-40(33,34)39-41(35,36)37-6-12-14(28)15(29)18(38-12)27-9-24-13-16(22-8-23-17(13)27)26-20(32)25-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,28-29H,6-7,21H2,(H,30,31)(H,33,34)(H,35,36)(H2,22,23,25,26,32)/t11?,12-,14?,15+,18-/m1/s1.
What are the key properties of 2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid?
2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid has a molecular weight of 617.41 g/mol, XLogP of -0.18, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 59812599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).