[(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C20H27N4O8P — CID 163488530

IUPAC[(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES[H]/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)O)C(O)C2O)c(=O)n1Cc1cc(C2CCCC2)ccn1
InChIInChI=1S/C20H27N4O8P/c21-16-6-8-23(19-18(26)17(25)15(32-19)11-31-33(28,29)30)20(27)24(16)10-14-9-13(5-7-22-14)12-3-1-2-4-12/h5-9,12,15,17-19,21,25-26H,1-4,10-11H2,(H2,28,29,30)/b21-16+/t15-,17?,18?,19-/m1/s1
InChIKeyCKPRHPNRGKNHRH-XJRNSZKKSA-N
MW482.43 g/mol
LogP-0.04
Rot. Bonds7

About [(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 163488530) has the molecular formula C20H27N4O8P and a molecular weight of 482.43 g/mol. Its IUPAC name is [(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID163488530
Molecular FormulaC20H27N4O8P
Molecular Weight482.43 g/mol
Exact Mass482.16
IUPAC Name[(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES[H]/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)O)C(O)C2O)c(=O)n1Cc1cc(C2CCCC2)ccn1
InChIInChI=1S/C20H27N4O8P/c21-16-6-8-23(19-18(26)17(25)15(32-19)11-31-33(28,29)30)20(27)24(16)10-14-9-13(5-7-22-14)12-3-1-2-4-12/h5-9,12,15,17-19,21,25-26H,1-4,10-11H2,(H2,28,29,30)/b21-16+/t15-,17?,18?,19-/m1/s1
InChIKeyCKPRHPNRGKNHRH-XJRNSZKKSA-N
XLogP-0.04
TPSA180.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-[3-[[4-(2-aminophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 153318980
[(2R,5R)-5-[3-[(4-anilino-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,5R)-5-[3-[(4-cyclohexyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,5R)-5-[2,4-dioxo-3-[(4-phenoxy-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,5R)-5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,5R)-5-[2,4-dioxo-3-[(4-piperidin-1-yl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 160740416
[(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 153318960
1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-imino-3-methylpyrimidin-2-one
CID 123634335
[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 147693255
[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 153318914
[[(2R,5R)-3,4-dihydroxy-5-[3-[[4-(2-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153318932
[[(4S)-5-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 140617310
potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate
CID 176507774
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 163488530) is [(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is [H]/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)O)C(O)C2O)c(=O)n1Cc1cc(C2CCCC2)ccn1.
What is the InChIKey of [(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is CKPRHPNRGKNHRH-XJRNSZKKSA-N. The full InChI is InChI=1S/C20H27N4O8P/c21-16-6-8-23(19-18(26)17(25)15(32-19)11-31-33(28,29)30)20(27)24(16)10-14-9-13(5-7-22-14)12-3-1-2-4-12/h5-9,12,15,17-19,21,25-26H,1-4,10-11H2,(H2,28,29,30)/b21-16+/t15-,17?,18?,19-/m1/s1.
What are the key properties of [(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 482.43 g/mol, XLogP of -0.04, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[3-[(4-cyclopentyl-2-pyridinyl)methyl]-4-imino-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 163488530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).