[(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate

C18H23N6O7P — CID 101092354

IUPAC[(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]1C[C@H](n2cnc3c(NC4CCn5ccc(CO)c54)ncnc32)O[C@@H]1CO
InChIInChI=1S/C18H23N6O7P/c25-6-10-1-3-23-4-2-11(16(10)23)22-17-15-18(20-8-19-17)24(9-21-15)14-5-12(13(7-26)30-14)31-32(27,28)29/h1,3,8-9,11-14,25-26H,2,4-7H2,(H,19,20,22)(H2,27,28,29)/t11?,12-,13+,14+/m0/s1
InChIKeyMEMKGTSJRWCEPZ-CKISJDIXSA-N
MW466.39 g/mol
LogP0.43
Rot. Bonds7

About [(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate (PubChem CID 101092354) has the molecular formula C18H23N6O7P and a molecular weight of 466.39 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate
PubChem CID101092354
Molecular FormulaC18H23N6O7P
Molecular Weight466.39 g/mol
Exact Mass466.14
IUPAC Name[(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]1C[C@H](n2cnc3c(NC4CCn5ccc(CO)c54)ncnc32)O[C@@H]1CO
InChIInChI=1S/C18H23N6O7P/c25-6-10-1-3-23-4-2-11(16(10)23)22-17-15-18(20-8-19-17)24(9-21-15)14-5-12(13(7-26)30-14)31-32(27,28)29/h1,3,8-9,11-14,25-26H,2,4-7H2,(H,19,20,22)(H2,27,28,29)/t11?,12-,13+,14+/m0/s1
InChIKeyMEMKGTSJRWCEPZ-CKISJDIXSA-N
XLogP0.43
TPSA177.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[(7R,8S,9R,10R)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate
CID 10746613
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 176767725
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,5R)-5-[6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54592375
[4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate
CID 101467468
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol
CID 85146722
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876117
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
diazanium;4-amino-1-[(2R,4S,5R)-4-[[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11506165
[(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate
CID 71207127
5-[6-[(10-hydroxy-9,10-dihydrophenanthren-9-yl)amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 585772

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate (CID 101092354) is [(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate is O=P(O)(O)O[C@H]1C[C@H](n2cnc3c(NC4CCn5ccc(CO)c54)ncnc32)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate?
The InChIKey is MEMKGTSJRWCEPZ-CKISJDIXSA-N. The full InChI is InChI=1S/C18H23N6O7P/c25-6-10-1-3-23-4-2-11(16(10)23)22-17-15-18(20-8-19-17)24(9-21-15)14-5-12(13(7-26)30-14)31-32(27,28)29/h1,3,8-9,11-14,25-26H,2,4-7H2,(H,19,20,22)(H2,27,28,29)/t11?,12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate?
[(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate has a molecular weight of 466.39 g/mol, XLogP of 0.43, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]amino]purin-9-yl]oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 101092354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).