[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid

C11H18N5O12P3 — CID 171380298

IUPAC[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid
SMILESC[C@]1(O)[C@H](O)[C@@H](COP(=O)(O)P(=O)(O)P(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N5O12P3/c1-11(19)6(17)4(2-27-30(23,24)31(25,26)29(20,21)22)28-9(11)16-3-13-5-7(16)14-10(12)15-8(5)18/h3-4,6,9,17,19H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,18)/t4-,6-,9-,11+/m1/s1
InChIKeyOGZSITYMMRZTHQ-BIZOXHKASA-N
MW505.21 g/mol
LogP-1.81
Rot. Bonds6

About [[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid

[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid (PubChem CID 171380298) has the molecular formula C11H18N5O12P3 and a molecular weight of 505.21 g/mol. Its IUPAC name is [[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid.

Molecular Properties

Compound Name[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid
PubChem CID171380298
Molecular FormulaC11H18N5O12P3
Molecular Weight505.21 g/mol
Exact Mass505.02
IUPAC Name[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid
SMILESC[C@]1(O)[C@H](O)[C@@H](COP(=O)(O)P(=O)(O)P(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N5O12P3/c1-11(19)6(17)4(2-27-30(23,24)31(25,26)29(20,21)22)28-9(11)16-3-13-5-7(16)14-10(12)15-8(5)18/h3-4,6,9,17,19H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,18)/t4-,6-,9-,11+/m1/s1
InChIKeyOGZSITYMMRZTHQ-BIZOXHKASA-N
XLogP-1.81
TPSA280.64 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500505.21
LogP ≤ 5-1.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid with MolForge

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Related Compounds

[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 141260308
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 136592208
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane
CID 158477579
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(deuteriomethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 142710394
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159107752
ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate
CID 136645312
ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate
CID 136645310
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 136504910
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136644671
[(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 136593645

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid?
The IUPAC name of [[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid (CID 171380298) is [[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid.
What is the SMILES notation for [[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid?
The canonical SMILES for [[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid is C[C@]1(O)[C@H](O)[C@@H](COP(=O)(O)P(=O)(O)P(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid?
The InChIKey is OGZSITYMMRZTHQ-BIZOXHKASA-N. The full InChI is InChI=1S/C11H18N5O12P3/c1-11(19)6(17)4(2-27-30(23,24)31(25,26)29(20,21)22)28-9(11)16-3-13-5-7(16)14-10(12)15-8(5)18/h3-4,6,9,17,19H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,18)/t4-,6-,9-,11+/m1/s1.
What are the key properties of [[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid?
[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid has a molecular weight of 505.21 g/mol, XLogP of -1.81, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid is sourced from PubChem (CID 171380298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).