CID 87532071

C11H17N3O8PSe — CID 87532071

IUPAC—
SMILESCNCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c([Se])nc1=O
InChIInChI=1S/C11H17N3O8PSe/c1-12-2-5-3-14(11(24)13-9(5)17)10-8(16)7(15)6(22-10)4-21-23(18,19)20/h3,6-8,10,12,15-16H,2,4H2,1H3,(H2,18,19,20)/t6-,7-,8-,10-/m1/s1
InChIKeyNBQKMYOIAZVHHH-FDDDBJFASA-N
MW429.20 g/mol
LogP-3.52
Rot. Bonds6

About CID 87532071

CID 87532071 (PubChem CID 87532071) has the molecular formula C11H17N3O8PSe and a molecular weight of 429.20 g/mol.

Molecular Properties

Compound NameCID 87532071
PubChem CID87532071
Molecular FormulaC11H17N3O8PSe
Molecular Weight429.20 g/mol
Exact Mass429.99
IUPAC Name—
SMILESCNCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c([Se])nc1=O
InChIInChI=1S/C11H17N3O8PSe/c1-12-2-5-3-14(11(24)13-9(5)17)10-8(16)7(15)6(22-10)4-21-23(18,19)20/h3,6-8,10,12,15-16H,2,4H2,1H3,(H2,18,19,20)/t6-,7-,8-,10-/m1/s1
InChIKeyNBQKMYOIAZVHHH-FDDDBJFASA-N
XLogP-3.52
TPSA163.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.20
LogP ≤ 5-3.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 20596475
[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875350
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane
CID 131845132
[(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-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122629096
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(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
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220

Frequently Asked Questions

What is the IUPAC name of CID 87532071?
The IUPAC name of CID 87532071 (CID 87532071) is not available.
What is the SMILES notation for CID 87532071?
The canonical SMILES for CID 87532071 is CNCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c([Se])nc1=O.
What is the InChIKey of CID 87532071?
The InChIKey is NBQKMYOIAZVHHH-FDDDBJFASA-N. The full InChI is InChI=1S/C11H17N3O8PSe/c1-12-2-5-3-14(11(24)13-9(5)17)10-8(16)7(15)6(22-10)4-21-23(18,19)20/h3,6-8,10,12,15-16H,2,4H2,1H3,(H2,18,19,20)/t6-,7-,8-,10-/m1/s1.
What are the key properties of CID 87532071?
CID 87532071 has a molecular weight of 429.20 g/mol, XLogP of -3.52, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87532071 is sourced from PubChem (CID 87532071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).