[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid

C12H19N5O8P2 — CID 46228943

IUPAC[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19N5O8P2/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(19)8(18)6(25-12)1-2-26(20,21)5-27(22,23)24/h3-4,6,8-9,12,18-19H,1-2,5H2,(H,20,21)(H2,13,14,15)(H2,22,23,24)/t6-,8-,9-,12-/m1/s1
InChIKeyABWZRENEVQXJCY-WOUKDFQISA-N
MW423.26 g/mol
LogP-1.18
Rot. Bonds6

About [2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid

[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 46228943) has the molecular formula C12H19N5O8P2 and a molecular weight of 423.26 g/mol. Its IUPAC name is [2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
PubChem CID46228943
Molecular FormulaC12H19N5O8P2
Molecular Weight423.26 g/mol
Exact Mass423.07
IUPAC Name[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19N5O8P2/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(19)8(18)6(25-12)1-2-26(20,21)5-27(22,23)24/h3-4,6,8-9,12,18-19H,1-2,5H2,(H,20,21)(H2,13,14,15)(H2,22,23,24)/t6-,8-,9-,12-/m1/s1
InChIKeyABWZRENEVQXJCY-WOUKDFQISA-N
XLogP-1.18
TPSA214.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.26
LogP ≤ 5-1.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 91691114
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 123131933
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
3-[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
CID 46874719
CID 131877550
CID 131877550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid (CID 46228943) is [2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is ABWZRENEVQXJCY-WOUKDFQISA-N. The full InChI is InChI=1S/C12H19N5O8P2/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(19)8(18)6(25-12)1-2-26(20,21)5-27(22,23)24/h3-4,6,8-9,12,18-19H,1-2,5H2,(H,20,21)(H2,13,14,15)(H2,22,23,24)/t6-,8-,9-,12-/m1/s1.
What are the key properties of [2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?
[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 423.26 g/mol, XLogP of -1.18, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 46228943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).