[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

C12H17N4O8P — CID 58196160

IUPAC[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](OOP(O)CO)C(O)[C@]1(O)CO
InChIInChI=1S/C12H17N4O8P/c13-8-6-1-2-16(9(6)15-4-14-8)11-12(20,3-17)7(19)10(22-11)23-24-25(21)5-18/h1-2,4,7,10-11,17-21H,3,5H2,(H2,13,14,15)/t7?,10-,11-,12-,25?/m1/s1
InChIKeyNVFNFFITHPOGEF-FNHQSLKHSA-N
MW376.26 g/mol
LogP-1.85
Rot. Bonds6

About [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (PubChem CID 58196160) has the molecular formula C12H17N4O8P and a molecular weight of 376.26 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.

Molecular Properties

Compound Name[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
PubChem CID58196160
Molecular FormulaC12H17N4O8P
Molecular Weight376.26 g/mol
Exact Mass376.08
IUPAC Name[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](OOP(O)CO)C(O)[C@]1(O)CO
InChIInChI=1S/C12H17N4O8P/c13-8-6-1-2-16(9(6)15-4-14-8)11-12(20,3-17)7(19)10(22-11)23-24-25(21)5-18/h1-2,4,7,10-11,17-21H,3,5H2,(H2,13,14,15)/t7?,10-,11-,12-,25?/m1/s1
InChIKeyNVFNFFITHPOGEF-FNHQSLKHSA-N
XLogP-1.85
TPSA185.57 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500376.26
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?
The IUPAC name of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (CID 58196160) is [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.
What is the SMILES notation for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?
The canonical SMILES for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is Nc1ncnc2c1ccn2[C@@H]1O[C@H](OOP(O)CO)C(O)[C@]1(O)CO.
What is the InChIKey of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?
The InChIKey is NVFNFFITHPOGEF-FNHQSLKHSA-N. The full InChI is InChI=1S/C12H17N4O8P/c13-8-6-1-2-16(9(6)15-4-14-8)11-12(20,3-17)7(19)10(22-11)23-24-25(21)5-18/h1-2,4,7,10-11,17-21H,3,5H2,(H2,13,14,15)/t7?,10-,11-,12-,25?/m1/s1.
What are the key properties of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?
[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid has a molecular weight of 376.26 g/mol, XLogP of -1.85, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is sourced from PubChem (CID 58196160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).