[(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate

C12H16N3O8P — CID 136598770

IUPAC[(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1nc2c(ccn2[C@@H]2OC(COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H16N3O8P/c1-5-13-10-6(11(18)14-5)2-3-15(10)12-9(17)8(16)7(23-12)4-22-24(19,20)21/h2-3,7-9,12,16-17H,4H2,1H3,(H,13,14,18)(H2,19,20,21)/t7?,8-,9-,12-/m1/s1
InChIKeyDGVKHLJBLOVKCS-ZRPURHHZSA-N
MW361.25 g/mol
LogP-1.24
Rot. Bonds4

About [(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 136598770) has the molecular formula C12H16N3O8P and a molecular weight of 361.25 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID136598770
Molecular FormulaC12H16N3O8P
Molecular Weight361.25 g/mol
Exact Mass361.07
IUPAC Name[(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1nc2c(ccn2[C@@H]2OC(COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H16N3O8P/c1-5-13-10-6(11(18)14-5)2-3-15(10)12-9(17)8(16)7(23-12)4-22-24(19,20)21/h2-3,7-9,12,16-17H,4H2,1H3,(H,13,14,18)(H2,19,20,21)/t7?,8-,9-,12-/m1/s1
InChIKeyDGVKHLJBLOVKCS-ZRPURHHZSA-N
XLogP-1.24
TPSA167.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 136504384
[(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
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
Uridine 5'-monophosphate, disodium salt
CID 123134060
dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 174705830
tetrasodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173290744
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 25178425
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-(methylamino)-4-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 52952496

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 136598770) is [(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate is Cc1nc2c(ccn2[C@@H]2OC(COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is DGVKHLJBLOVKCS-ZRPURHHZSA-N. The full InChI is InChI=1S/C12H16N3O8P/c1-5-13-10-6(11(18)14-5)2-3-15(10)12-9(17)8(16)7(23-12)4-22-24(19,20)21/h2-3,7-9,12,16-17H,4H2,1H3,(H,13,14,18)(H2,19,20,21)/t7?,8-,9-,12-/m1/s1.
What are the key properties of [(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 361.25 g/mol, XLogP of -1.24, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 136598770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).