[(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

C18H26N7O7P — CID 170315120

IUPAC[(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
SMILESCOC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(NC(C)C)nc32)O[C@@H]1COP(=O)(O)n1ccnc1
InChIInChI=1S/C18H26N7O7P/c1-10(2)21-18-22-15-13(16(27)23-18)20-9-25(15)17-14(26)11(6-30-3)12(32-17)7-31-33(28,29)24-5-4-19-8-24/h4-5,8-12,14,17,26H,6-7H2,1-3H3,(H,28,29)(H2,21,22,23,27)/t11-,12-,14-,17-/m1/s1
InChIKeyDZALEJGUJYVGAH-CTWCOEIASA-N
MW483.42 g/mol
LogP0.32
Rot. Bonds9

About [(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

[(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (PubChem CID 170315120) has the molecular formula C18H26N7O7P and a molecular weight of 483.42 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
PubChem CID170315120
Molecular FormulaC18H26N7O7P
Molecular Weight483.42 g/mol
Exact Mass483.16
IUPAC Name[(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
SMILESCOC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(NC(C)C)nc32)O[C@@H]1COP(=O)(O)n1ccnc1
InChIInChI=1S/C18H26N7O7P/c1-10(2)21-18-22-15-13(16(27)23-18)20-9-25(15)17-14(26)11(6-30-3)12(32-17)7-31-33(28,29)24-5-4-19-8-24/h4-5,8-12,14,17,26H,6-7H2,1-3H3,(H,28,29)(H2,21,22,23,27)/t11-,12-,14-,17-/m1/s1
InChIKeyDZALEJGUJYVGAH-CTWCOEIASA-N
XLogP0.32
TPSA178.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 170196828
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 164685504
[[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 137167726
[(2S,3S,4R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3-(butoxymethyl)-4-hydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 170315403
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid
CID 137092579
disodium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate
CID 169016900
[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 58159419
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxymethyl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 169308653
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 58446427
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
The IUPAC name of [(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (CID 170315120) is [(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
The canonical SMILES for [(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is COC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(NC(C)C)nc32)O[C@@H]1COP(=O)(O)n1ccnc1.
What is the InChIKey of [(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
The InChIKey is DZALEJGUJYVGAH-CTWCOEIASA-N. The full InChI is InChI=1S/C18H26N7O7P/c1-10(2)21-18-22-15-13(16(27)23-18)20-9-25(15)17-14(26)11(6-30-3)12(32-17)7-31-33(28,29)24-5-4-19-8-24/h4-5,8-12,14,17,26H,6-7H2,1-3H3,(H,28,29)(H2,21,22,23,27)/t11-,12-,14-,17-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
[(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid has a molecular weight of 483.42 g/mol, XLogP of 0.32, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 170315120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).