[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate

C10H13N5O10P2-2 — CID 21124738

IUPAC[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@]1(O)P(=O)(O)O
InChIInChI=1S/C10H15N5O10P2/c11-7-5-8(13-2-12-7)15(3-14-5)9-10(17,26(18,19)20)6(16)4(25-9)1-24-27(21,22)23/h2-4,6,9,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)(H2,21,22,23)/p-2/t4-,6-,9-,10+/m1/s1
InChIKeyPEGXYQWFBFDGEY-KXGJBYOTSA-L
MW425.19 g/mol
LogP-3.62
Rot. Bonds5

About [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate

[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate (PubChem CID 21124738) has the molecular formula C10H13N5O10P2-2 and a molecular weight of 425.19 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate
PubChem CID21124738
Molecular FormulaC10H13N5O10P2-2
Molecular Weight425.19 g/mol
Exact Mass425.01
IUPAC Name[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@]1(O)P(=O)(O)O
InChIInChI=1S/C10H15N5O10P2/c11-7-5-8(13-2-12-7)15(3-14-5)9-10(17,26(18,19)20)6(16)4(25-9)1-24-27(21,22)23/h2-4,6,9,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)(H2,21,22,23)/p-2/t4-,6-,9-,10+/m1/s1
InChIKeyPEGXYQWFBFDGEY-KXGJBYOTSA-L
XLogP-3.62
TPSA249.26 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.19
LogP ≤ 5-3.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate 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

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657046
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol
CID 170566022
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 172642510
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 134977896
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
sodium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate
CID 74764864
disodium;[[[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 136590534
[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 5229910
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
pentasodium;bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 154573790

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate?
The IUPAC name of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate (CID 21124738) is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@]1(O)P(=O)(O)O.
What is the InChIKey of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate?
The InChIKey is PEGXYQWFBFDGEY-KXGJBYOTSA-L. The full InChI is InChI=1S/C10H15N5O10P2/c11-7-5-8(13-2-12-7)15(3-14-5)9-10(17,26(18,19)20)6(16)4(25-9)1-24-27(21,22)23/h2-4,6,9,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)(H2,21,22,23)/p-2/t4-,6-,9-,10+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate?
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate has a molecular weight of 425.19 g/mol, XLogP of -3.62, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate is sourced from PubChem (CID 21124738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).