[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium

C21H23F2N5O6P+ — CID 163500829

IUPAC[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium
SMILESC=C1C(CO[P+](=O)OC(CCO)c2cc(F)cc(F)c2)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H22F2N5O6P/c1-10-14(8-33-35(32)34-17(2-3-29)11-4-12(22)6-13(23)5-11)16(30)7-15(10)28-9-25-18-19(28)26-21(24)27-20(18)31/h4-6,9,14-17,29-30H,1-3,7-8H2,(H2-,24,26,27,31)/p+1
InChIKeyUUMAAAVHJKOGHB-UHFFFAOYSA-O
MW510.41 g/mol
LogP2.27
Rot. Bonds9

About [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium

[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium (PubChem CID 163500829) has the molecular formula C21H23F2N5O6P+ and a molecular weight of 510.41 g/mol. Its IUPAC name is [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium.

Molecular Properties

Compound Name[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium
PubChem CID163500829
Molecular FormulaC21H23F2N5O6P+
Molecular Weight510.41 g/mol
Exact Mass510.13
IUPAC Name[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium
SMILESC=C1C(CO[P+](=O)OC(CCO)c2cc(F)cc(F)c2)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H22F2N5O6P/c1-10-14(8-33-35(32)34-17(2-3-29)11-4-12(22)6-13(23)5-11)16(30)7-15(10)28-9-25-18-19(28)26-21(24)27-20(18)31/h4-6,9,14-17,29-30H,1-3,7-8H2,(H2-,24,26,27,31)/p+1
InChIKeyUUMAAAVHJKOGHB-UHFFFAOYSA-O
XLogP2.27
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium?
The IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium (CID 163500829) is [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium.
What is the SMILES notation for [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium?
The canonical SMILES for [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium is C=C1C(CO[P+](=O)OC(CCO)c2cc(F)cc(F)c2)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium?
The InChIKey is UUMAAAVHJKOGHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22F2N5O6P/c1-10-14(8-33-35(32)34-17(2-3-29)11-4-12(22)6-13(23)5-11)16(30)7-15(10)28-9-25-18-19(28)26-21(24)27-20(18)31/h4-6,9,14-17,29-30H,1-3,7-8H2,(H2-,24,26,27,31)/p+1.
What are the key properties of [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium?
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium has a molecular weight of 510.41 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium is sourced from PubChem (CID 163500829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).