CID 71474797

C20H29BN4O21P3 — CID 71474797

IUPAC—
SMILESCOc1cn([C@@H]2O[C@H](CO[P@@](O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc(OC)c(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.[B]
InChIInChI=1S/C20H29N4O21P3.B/c1-38-7-3-23(19(31)21-15(7)29)17-13(27)11(25)9(42-17)5-40-46(33)44-48(36,37)45-47(34,35)41-6-10-12(26)14(28)18(43-10)24-4-8(39-2)16(30)22-20(24)32;/h3-4,9-14,17-18,25-28,33H,5-6H2,1-2H3,(H,34,35)(H,36,37)(H,21,29,31)(H,22,30,32);/t9-,10-,11-,12-,13-,14-,17-,18-,46-;/m1./s1
InChIKeyFXZHHQUYQOSGQW-LPAPLEQDSA-N
MW765.19 g/mol
LogP-4.55
Rot. Bonds14

About CID 71474797

CID 71474797 (PubChem CID 71474797) has the molecular formula C20H29BN4O21P3 and a molecular weight of 765.19 g/mol.

Molecular Properties

Compound NameCID 71474797
PubChem CID71474797
Molecular FormulaC20H29BN4O21P3
Molecular Weight765.19 g/mol
Exact Mass765.06
IUPAC Name—
SMILESCOc1cn([C@@H]2O[C@H](CO[P@@](O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc(OC)c(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.[B]
InChIInChI=1S/C20H29N4O21P3.B/c1-38-7-3-23(19(31)21-15(7)29)17-13(27)11(25)9(42-17)5-40-46(33)44-48(36,37)45-47(34,35)41-6-10-12(26)14(28)18(43-10)24-4-8(39-2)16(30)22-20(24)32;/h3-4,9-14,17-18,25-28,33H,5-6H2,1-2H3,(H,34,35)(H,36,37)(H,21,29,31)(H,22,30,32);/t9-,10-,11-,12-,13-,14-,17-,18-,46-;/m1./s1
InChIKeyFXZHHQUYQOSGQW-LPAPLEQDSA-N
XLogP-4.55
TPSA359.31 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.19
LogP ≤ 5-4.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze CID 71474797 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

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 45104419
tetralithium;[[[3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323127
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[[5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23448712
methyl 2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 90230869
[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 13138285
[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379800
[5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71438676
[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122629096
1-[(2R,3R,4S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 45104939
[[[(2R,4S,5R)-3,4-dihydroxy-5-[5-(2-methoxy-2-oxoethoxy)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 159886979
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965

Frequently Asked Questions

What is the IUPAC name of CID 71474797?
The IUPAC name of CID 71474797 (CID 71474797) is not available.
What is the SMILES notation for CID 71474797?
The canonical SMILES for CID 71474797 is COc1cn([C@@H]2O[C@H](CO[P@@](O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc(OC)c(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.[B].
What is the InChIKey of CID 71474797?
The InChIKey is FXZHHQUYQOSGQW-LPAPLEQDSA-N. The full InChI is InChI=1S/C20H29N4O21P3.B/c1-38-7-3-23(19(31)21-15(7)29)17-13(27)11(25)9(42-17)5-40-46(33)44-48(36,37)45-47(34,35)41-6-10-12(26)14(28)18(43-10)24-4-8(39-2)16(30)22-20(24)32;/h3-4,9-14,17-18,25-28,33H,5-6H2,1-2H3,(H,34,35)(H,36,37)(H,21,29,31)(H,22,30,32);/t9-,10-,11-,12-,13-,14-,17-,18-,46-;/m1./s1.
What are the key properties of CID 71474797?
CID 71474797 has a molecular weight of 765.19 g/mol, XLogP of -4.55, 14 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71474797 is sourced from PubChem (CID 71474797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).