[(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate

C13H18N3O7P — CID 122592761

IUPAC[(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESC=C1N=c2[nH]c(C)cc2=CN1[C@@H]1O[C@H](COP(=O)(O)O)C(O)[C@H]1O
InChIInChI=1S/C13H18N3O7P/c1-6-3-8-4-16(7(2)15-12(8)14-6)13-11(18)10(17)9(23-13)5-22-24(19,20)21/h3-4,9-11,13,17-18H,2,5H2,1H3,(H,14,15)(H2,19,20,21)/t9-,10?,11-,13-/m1/s1
InChIKeyBDUNJMNOHBWANN-APTVDZGQSA-N
MW359.28 g/mol
LogP-1.98
Rot. Bonds4

About [(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 122592761) has the molecular formula C13H18N3O7P and a molecular weight of 359.28 g/mol. Its IUPAC name is [(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID122592761
Molecular FormulaC13H18N3O7P
Molecular Weight359.28 g/mol
Exact Mass359.09
IUPAC Name[(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESC=C1N=c2[nH]c(C)cc2=CN1[C@@H]1O[C@H](COP(=O)(O)O)C(O)[C@H]1O
InChIInChI=1S/C13H18N3O7P/c1-6-3-8-4-16(7(2)15-12(8)14-6)13-11(18)10(17)9(23-13)5-22-24(19,20)21/h3-4,9-11,13,17-18H,2,5H2,1H3,(H,14,15)(H2,19,20,21)/t9-,10?,11-,13-/m1/s1
InChIKeyBDUNJMNOHBWANN-APTVDZGQSA-N
XLogP-1.98
TPSA147.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 5-1.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 157317708
[(2R,4S,5R)-5-(4-aminooxy-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174088258
[(2R,3S,4R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 90224439
[(2R,3S,4R,5R)-5-(4-amino-3-methyl-2-oxo-4H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348988
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
[(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane
CID 161374486
[[3,4-dihydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118476610
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-(18O)oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 25178425
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-(methylamino)-4-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 52952496
[[(2R,3R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-methylidenepyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 161021300
[(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-(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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 122592761) is [(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate is C=C1N=c2[nH]c(C)cc2=CN1[C@@H]1O[C@H](COP(=O)(O)O)C(O)[C@H]1O.
What is the InChIKey of [(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is BDUNJMNOHBWANN-APTVDZGQSA-N. The full InChI is InChI=1S/C13H18N3O7P/c1-6-3-8-4-16(7(2)15-12(8)14-6)13-11(18)10(17)9(23-13)5-22-24(19,20)21/h3-4,9-11,13,17-18H,2,5H2,1H3,(H,14,15)(H2,19,20,21)/t9-,10?,11-,13-/m1/s1.
What are the key properties of [(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 359.28 g/mol, XLogP of -1.98, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 122592761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).