[(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate

C13H19N4O7P — CID 118214846

IUPAC[(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate
SMILESCc1ncnc2c([C@H]3[C@H](O)[C@H](O)[C@@H](CO)N3COP(=O)(O)O)c[nH]c12
InChIInChI=1S/C13H19N4O7P/c1-6-9-10(16-4-15-6)7(2-14-9)11-13(20)12(19)8(3-18)17(11)5-24-25(21,22)23/h2,4,8,11-14,18-20H,3,5H2,1H3,(H2,21,22,23)/t8-,11+,12-,13+/m1/s1
InChIKeySHQYMLCEFGHJPK-NZBQSGDWSA-N
MW374.29 g/mol
LogP-1.23
Rot. Bonds5

About [(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate

[(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate (PubChem CID 118214846) has the molecular formula C13H19N4O7P and a molecular weight of 374.29 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate
PubChem CID118214846
Molecular FormulaC13H19N4O7P
Molecular Weight374.29 g/mol
Exact Mass374.10
IUPAC Name[(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate
SMILESCc1ncnc2c([C@H]3[C@H](O)[C@H](O)[C@@H](CO)N3COP(=O)(O)O)c[nH]c12
InChIInChI=1S/C13H19N4O7P/c1-6-9-10(16-4-15-6)7(2-14-9)11-13(20)12(19)8(3-18)17(11)5-24-25(21,22)23/h2,4,8,11-14,18-20H,3,5H2,1H3,(H2,21,22,23)/t8-,11+,12-,13+/m1/s1
InChIKeySHQYMLCEFGHJPK-NZBQSGDWSA-N
XLogP-1.23
TPSA172.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.29
LogP ≤ 5-1.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate (CID 118214846) is [(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate is Cc1ncnc2c([C@H]3[C@H](O)[C@H](O)[C@@H](CO)N3COP(=O)(O)O)c[nH]c12.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate?
The InChIKey is SHQYMLCEFGHJPK-NZBQSGDWSA-N. The full InChI is InChI=1S/C13H19N4O7P/c1-6-9-10(16-4-15-6)7(2-14-9)11-13(20)12(19)8(3-18)17(11)5-24-25(21,22)23/h2,4,8,11-14,18-20H,3,5H2,1H3,(H2,21,22,23)/t8-,11+,12-,13+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate?
[(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate has a molecular weight of 374.29 g/mol, XLogP of -1.23, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 118214846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).