CID 177488915

C10H16N2O13P3Se — CID 177488915

IUPAC—
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([Se])OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H16N2O13P3Se/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(23-8)4-22-28(21,29)25-27(19,20)24-26(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+,28?/m0/s1
InChIKeyGSNXOTMQBJOHMS-MXWQNOQOSA-N
MW544.12 g/mol
LogP-0.99
Rot. Bonds8

About CID 177488915

CID 177488915 (PubChem CID 177488915) has the molecular formula C10H16N2O13P3Se and a molecular weight of 544.12 g/mol.

Molecular Properties

Compound NameCID 177488915
PubChem CID177488915
Molecular FormulaC10H16N2O13P3Se
Molecular Weight544.12 g/mol
Exact Mass544.90
IUPAC Name—
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([Se])OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H16N2O13P3Se/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(23-8)4-22-28(21,29)25-27(19,20)24-26(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+,28?/m0/s1
InChIKeyGSNXOTMQBJOHMS-MXWQNOQOSA-N
XLogP-0.99
TPSA223.91 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.12
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze CID 177488915 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
CID 11294879
CID 11294879
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] propyl hydrogen phosphate
CID 88558513
CID 11223745
CID 11223745
2-hydroxyethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 67262482

Frequently Asked Questions

What is the IUPAC name of CID 177488915?
The IUPAC name of CID 177488915 (CID 177488915) is not available.
What is the SMILES notation for CID 177488915?
The canonical SMILES for CID 177488915 is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([Se])OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of CID 177488915?
The InChIKey is GSNXOTMQBJOHMS-MXWQNOQOSA-N. The full InChI is InChI=1S/C10H16N2O13P3Se/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(23-8)4-22-28(21,29)25-27(19,20)24-26(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+,28?/m0/s1.
What are the key properties of CID 177488915?
CID 177488915 has a molecular weight of 544.12 g/mol, XLogP of -0.99, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177488915 is sourced from PubChem (CID 177488915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).