9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one

C16H23F2N4O5P — CID 136806208

IUPAC9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one
SMILESCCOP(=O)(OCC)C(F)(F)C[C@H]1COC[C@H]1Cn1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C16H23F2N4O5P/c1-3-26-28(24,27-4-2)16(17,18)5-11-7-25-8-12(11)6-22-10-21-13-14(22)19-9-20-15(13)23/h9-12H,3-8H2,1-2H3,(H,19,20,23)/t11-,12+/m0/s1
InChIKeyCNIKIWXDRXMJEN-NWDGAFQWSA-N
MW420.35 g/mol
LogP2.63
Rot. Bonds9

About 9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one

9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one (PubChem CID 136806208) has the molecular formula C16H23F2N4O5P and a molecular weight of 420.35 g/mol. Its IUPAC name is 9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one
PubChem CID136806208
Molecular FormulaC16H23F2N4O5P
Molecular Weight420.35 g/mol
Exact Mass420.14
IUPAC Name9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one
SMILESCCOP(=O)(OCC)C(F)(F)C[C@H]1COC[C@H]1Cn1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C16H23F2N4O5P/c1-3-26-28(24,27-4-2)16(17,18)5-11-7-25-8-12(11)6-22-10-21-13-14(22)19-9-20-15(13)23/h9-12H,3-8H2,1-2H3,(H,19,20,23)/t11-,12+/m0/s1
InChIKeyCNIKIWXDRXMJEN-NWDGAFQWSA-N
XLogP2.63
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one?
The IUPAC name of 9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one (CID 136806208) is 9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one.
What is the SMILES notation for 9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one?
The canonical SMILES for 9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one is CCOP(=O)(OCC)C(F)(F)C[C@H]1COC[C@H]1Cn1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one?
The InChIKey is CNIKIWXDRXMJEN-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H23F2N4O5P/c1-3-26-28(24,27-4-2)16(17,18)5-11-7-25-8-12(11)6-22-10-21-13-14(22)19-9-20-15(13)23/h9-12H,3-8H2,1-2H3,(H,19,20,23)/t11-,12+/m0/s1.
What are the key properties of 9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one?
9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one has a molecular weight of 420.35 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolan-3-yl]methyl]-1H-purin-6-one is sourced from PubChem (CID 136806208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).