4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

C19H27N6O11P — CID 102439567

IUPAC4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
InChIInChI=1S/C19H27N6O11P/c1-37(32,33-7-9-12(27)13(28)16(35-9)24-4-2-10(20)22-18(24)30)36-15-8(6-26)34-17(14(15)29)25-5-3-11(21)23-19(25)31/h2-5,8-9,12-17,26-29H,6-7H2,1H3,(H2,20,22,30)(H2,21,23,31)/t8-,9-,12-,13-,14-,15-,16-,17-,37?/m1/s1
InChIKeyCDCGPPFFPWJSGH-KBEHBZTISA-N
MW546.43 g/mol
LogP-3.24
Rot. Bonds8

About 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 102439567) has the molecular formula C19H27N6O11P and a molecular weight of 546.43 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID102439567
Molecular FormulaC19H27N6O11P
Molecular Weight546.43 g/mol
Exact Mass546.15
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
InChIInChI=1S/C19H27N6O11P/c1-37(32,33-7-9-12(27)13(28)16(35-9)24-4-2-10(20)22-18(24)30)36-15-8(6-26)34-17(14(15)29)25-5-3-11(21)23-19(25)31/h2-5,8-9,12-17,26-29H,6-7H2,1H3,(H2,20,22,30)(H2,21,23,31)/t8-,9-,12-,13-,14-,15-,16-,17-,37?/m1/s1
InChIKeyCDCGPPFFPWJSGH-KBEHBZTISA-N
XLogP-3.24
TPSA256.73 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.43
LogP ≤ 5-3.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate
CID 59223189
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 163027163
[(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
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(3R,4S,5R)-4-hydroperoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 168918898
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (CID 102439567) is 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is CP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is CDCGPPFFPWJSGH-KBEHBZTISA-N. The full InChI is InChI=1S/C19H27N6O11P/c1-37(32,33-7-9-12(27)13(28)16(35-9)24-4-2-10(20)22-18(24)30)36-15-8(6-26)34-17(14(15)29)25-5-3-11(21)23-19(25)31/h2-5,8-9,12-17,26-29H,6-7H2,1H3,(H2,20,22,30)(H2,21,23,31)/t8-,9-,12-,13-,14-,15-,16-,17-,37?/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 546.43 g/mol, XLogP of -3.24, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 102439567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).