CID 11294879

C10H19BN3O13P3 — CID 11294879

IUPAC—
SMILESN.[B]P(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H16BN2O13P3.H3N/c1-5-3-13(10(16)12-9(5)15)8-2-6(14)7(24-8)4-23-27(11,17)25-29(21,22)26-28(18,19)20;/h3,6-8,14H,2,4H2,1H3,(H,21,22)(H,12,15,16)(H2,18,19,20);1H3/t6-,7+,8+,27?;/m0./s1
InChIKeyOYPVFBNGKJHUTR-VRUBIFJDSA-N
MW493.00 g/mol
LogP-0.83
Rot. Bonds8

About CID 11294879

CID 11294879 (PubChem CID 11294879) has the molecular formula C10H19BN3O13P3 and a molecular weight of 493.00 g/mol.

Molecular Properties

Compound NameCID 11294879
PubChem CID11294879
Molecular FormulaC10H19BN3O13P3
Molecular Weight493.00 g/mol
Exact Mass493.02
IUPAC Name—
SMILESN.[B]P(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H16BN2O13P3.H3N/c1-5-3-13(10(16)12-9(5)15)8-2-6(14)7(24-8)4-23-27(11,17)25-29(21,22)26-28(18,19)20;/h3,6-8,14H,2,4H2,1H3,(H,21,22)(H,12,15,16)(H2,18,19,20);1H3/t6-,7+,8+,27?;/m0./s1
InChIKeyOYPVFBNGKJHUTR-VRUBIFJDSA-N
XLogP-0.83
TPSA258.91 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500493.00
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 11223745
CID 11223745
[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
CID 177488915
CID 177488915
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(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
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 11294879?
The IUPAC name of CID 11294879 (CID 11294879) is not available.
What is the SMILES notation for CID 11294879?
The canonical SMILES for CID 11294879 is N.[B]P(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of CID 11294879?
The InChIKey is OYPVFBNGKJHUTR-VRUBIFJDSA-N. The full InChI is InChI=1S/C10H16BN2O13P3.H3N/c1-5-3-13(10(16)12-9(5)15)8-2-6(14)7(24-8)4-23-27(11,17)25-29(21,22)26-28(18,19)20;/h3,6-8,14H,2,4H2,1H3,(H,21,22)(H,12,15,16)(H2,18,19,20);1H3/t6-,7+,8+,27?;/m0./s1.
What are the key properties of CID 11294879?
CID 11294879 has a molecular weight of 493.00 g/mol, XLogP of -0.83, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11294879 is sourced from PubChem (CID 11294879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).