CID 11223745

C10H18BN3O10P2 — CID 11223745

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)O
InChIInChI=1S/C10H15BN2O10P2.H3N/c1-5-3-13(10(16)12-9(5)15)8-2-6(14)7(22-8)4-21-24(11,17)23-25(18,19)20;/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)(H2,18,19,20);1H3/t6-,7+,8+,24?;/m0./s1
InChIKeyMKGMRQVDDFFKEP-KPTXEBRASA-N
MW413.03 g/mol
LogP-0.94
Rot. Bonds6

About CID 11223745

CID 11223745 (PubChem CID 11223745) has the molecular formula C10H18BN3O10P2 and a molecular weight of 413.03 g/mol.

Molecular Properties

Compound NameCID 11223745
PubChem CID11223745
Molecular FormulaC10H18BN3O10P2
Molecular Weight413.03 g/mol
Exact Mass413.06
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)O
InChIInChI=1S/C10H15BN2O10P2.H3N/c1-5-3-13(10(16)12-9(5)15)8-2-6(14)7(22-8)4-21-24(11,17)23-25(18,19)20;/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)(H2,18,19,20);1H3/t6-,7+,8+,24?;/m0./s1
InChIKeyMKGMRQVDDFFKEP-KPTXEBRASA-N
XLogP-0.94
TPSA212.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.03
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 11294879
CID 11294879
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[(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
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[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
[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,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 175517559
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 11223745?
The IUPAC name of CID 11223745 (CID 11223745) is not available.
What is the SMILES notation for CID 11223745?
The canonical SMILES for CID 11223745 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)O.
What is the InChIKey of CID 11223745?
The InChIKey is MKGMRQVDDFFKEP-KPTXEBRASA-N. The full InChI is InChI=1S/C10H15BN2O10P2.H3N/c1-5-3-13(10(16)12-9(5)15)8-2-6(14)7(22-8)4-21-24(11,17)23-25(18,19)20;/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)(H2,18,19,20);1H3/t6-,7+,8+,24?;/m0./s1.
What are the key properties of CID 11223745?
CID 11223745 has a molecular weight of 413.03 g/mol, XLogP of -0.94, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11223745 is sourced from PubChem (CID 11223745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).