[[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H20N5O14P3 — CID 137282444

IUPAC[[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](C2C=Nc3c2nc(N)[nH]c3=O)[C@@H](N)[C@@H]1O
InChIInChI=1S/C12H20N5O14P3/c1-27-12(3-28-33(23,24)31-34(25,26)30-32(20,21)22)9(18)5(13)8(29-12)4-2-15-7-6(4)16-11(14)17-10(7)19/h2,4-5,8-9,18H,3,13H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,14,16,17,19)/t4?,5-,8+,9+,12-/m1/s1
InChIKeyQBQYMQLIDYGKCT-HANPSPKASA-N
MW551.24 g/mol
LogP-2.08
Rot. Bonds9

About [[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137282444) has the molecular formula C12H20N5O14P3 and a molecular weight of 551.24 g/mol. Its IUPAC name is [[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID137282444
Molecular FormulaC12H20N5O14P3
Molecular Weight551.24 g/mol
Exact Mass551.02
IUPAC Name[[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](C2C=Nc3c2nc(N)[nH]c3=O)[C@@H](N)[C@@H]1O
InChIInChI=1S/C12H20N5O14P3/c1-27-12(3-28-33(23,24)31-34(25,26)30-32(20,21)22)9(18)5(13)8(29-12)4-2-15-7-6(4)16-11(14)17-10(7)19/h2,4-5,8-9,18H,3,13H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,14,16,17,19)/t4?,5-,8+,9+,12-/m1/s1
InChIKeyQBQYMQLIDYGKCT-HANPSPKASA-N
XLogP-2.08
TPSA308.66 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.24
LogP ≤ 5-2.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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

2-amino-7-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,7-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 137213669
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155013595
[[(1R,3R,4R,6R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136594346
[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137454105
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137282428
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136981839
[[3-(2-amino-7,8-dihydroxy-4-oxo-3,7-dihydropteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135402007
[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134603319
[[(1R,10S,11R,12R,14R)-5-amino-11,14-dihydroxy-7-oxo-13-oxa-2,4,6,9-tetrazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4-dien-12-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135921687
[(3S,4S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pyrido[3,2-d]pyrimidin-7-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.1]heptan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 163764376
[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136994272
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137282444) is [[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CO[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](C2C=Nc3c2nc(N)[nH]c3=O)[C@@H](N)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is QBQYMQLIDYGKCT-HANPSPKASA-N. The full InChI is InChI=1S/C12H20N5O14P3/c1-27-12(3-28-33(23,24)31-34(25,26)30-32(20,21)22)9(18)5(13)8(29-12)4-2-15-7-6(4)16-11(14)17-10(7)19/h2,4-5,8-9,18H,3,13H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,14,16,17,19)/t4?,5-,8+,9+,12-/m1/s1.
What are the key properties of [[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 551.24 g/mol, XLogP of -2.08, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4S,5S)-4-amino-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137282444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).