(2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid

C13H19N5O12P2 — CID 57358465

IUPAC(2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid
SMILESO=C(O)[C@H](CP(=O)(O)O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19N5O12P2/c19-8-6(1-29-32(26,27)28)30-12(9(8)20)18-4-16-7-10(14-3-15-11(7)18)17-5(13(21)22)2-31(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,14,15,17)(H2,23,24,25)(H2,26,27,28)/t5-,6+,8-,9+,12+/m0/s1
InChIKeyFGKAJDFZKDATMR-SOBUCJTESA-N
MW499.27 g/mol
LogP-2.40
Rot. Bonds9

About (2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid

(2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid (PubChem CID 57358465) has the molecular formula C13H19N5O12P2 and a molecular weight of 499.27 g/mol. Its IUPAC name is (2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid
PubChem CID57358465
Molecular FormulaC13H19N5O12P2
Molecular Weight499.27 g/mol
Exact Mass499.05
IUPAC Name(2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid
SMILESO=C(O)[C@H](CP(=O)(O)O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19N5O12P2/c19-8-6(1-29-32(26,27)28)30-12(9(8)20)18-4-16-7-10(14-3-15-11(7)18)17-5(13(21)22)2-31(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,14,15,17)(H2,23,24,25)(H2,26,27,28)/t5-,6+,8-,9+,12+/m0/s1
InChIKeyFGKAJDFZKDATMR-SOBUCJTESA-N
XLogP-2.40
TPSA266.91 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500499.27
LogP ≤ 5-2.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 131877550
CID 131877550
[(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71380415
[5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78065014
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
(2S)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 162464181
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 14803430
2-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 121370762
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[[(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 (2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid?
The IUPAC name of (2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid (CID 57358465) is (2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid.
What is the SMILES notation for (2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid?
The canonical SMILES for (2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid is O=C(O)[C@H](CP(=O)(O)O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid?
The InChIKey is FGKAJDFZKDATMR-SOBUCJTESA-N. The full InChI is InChI=1S/C13H19N5O12P2/c19-8-6(1-29-32(26,27)28)30-12(9(8)20)18-4-16-7-10(14-3-15-11(7)18)17-5(13(21)22)2-31(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,14,15,17)(H2,23,24,25)(H2,26,27,28)/t5-,6+,8-,9+,12+/m0/s1.
What are the key properties of (2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid?
(2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid has a molecular weight of 499.27 g/mol, XLogP of -2.40, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 57358465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).