CID 163780145

C21H20B2F2N8O9P2 — CID 163780145

IUPAC—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](F)C2O1
InChIInChI=1S/C21H20B2F2N8O9P2/c22-43(35)38-4-11-17(13(25)21(40-11)33-7-31-15-18(26)28-5-29-19(15)33)42-44(23,36)37-3-10-16(41-43)12(24)20(39-10)32-6-30-14-8(32)1-27-2-9(14)34/h1,5-7,10-13,16-17,20-21H,2-4H2,(H2,26,28,29)/t10-,11-,12+,13?,16?,17+,20-,21-,43?,44?/m1/s1
InChIKeyIYEZVLGVQZUCCY-BNVQGNSWSA-N
MW650.01 g/mol
LogP0.76
Rot. Bonds2

About CID 163780145

CID 163780145 (PubChem CID 163780145) has the molecular formula C21H20B2F2N8O9P2 and a molecular weight of 650.01 g/mol.

Molecular Properties

Compound NameCID 163780145
PubChem CID163780145
Molecular FormulaC21H20B2F2N8O9P2
Molecular Weight650.01 g/mol
Exact Mass650.10
IUPAC Name—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](F)C2O1
InChIInChI=1S/C21H20B2F2N8O9P2/c22-43(35)38-4-11-17(13(25)21(40-11)33-7-31-15-18(26)28-5-29-19(15)33)42-44(23,36)37-3-10-16(41-43)12(24)20(39-10)32-6-30-14-8(32)1-27-2-9(14)34/h1,5-7,10-13,16-17,20-21H,2-4H2,(H2,26,28,29)/t10-,11-,12+,13?,16?,17+,20-,21-,43?,44?/m1/s1
InChIKeyIYEZVLGVQZUCCY-BNVQGNSWSA-N
XLogP0.76
TPSA206.39 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.01
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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 163485817
CID 163485817
CID 162474860
CID 162474860
CID 174118205
CID 174118205
CID 163423893
CID 163423893
CID 163949964
CID 163949964
CID 174118093
CID 174118093
CID 162474942
CID 162474942
9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
CID 162453915
CID 163516447
CID 163516447
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 126567574
CID 155627843
CID 155627843
CID 163652995
CID 163652995

Frequently Asked Questions

What is the IUPAC name of CID 163780145?
The IUPAC name of CID 163780145 (CID 163780145) is not available.
What is the SMILES notation for CID 163780145?
The canonical SMILES for CID 163780145 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](F)C2O1.
What is the InChIKey of CID 163780145?
The InChIKey is IYEZVLGVQZUCCY-BNVQGNSWSA-N. The full InChI is InChI=1S/C21H20B2F2N8O9P2/c22-43(35)38-4-11-17(13(25)21(40-11)33-7-31-15-18(26)28-5-29-19(15)33)42-44(23,36)37-3-10-16(41-43)12(24)20(39-10)32-6-30-14-8(32)1-27-2-9(14)34/h1,5-7,10-13,16-17,20-21H,2-4H2,(H2,26,28,29)/t10-,11-,12+,13?,16?,17+,20-,21-,43?,44?/m1/s1.
What are the key properties of CID 163780145?
CID 163780145 has a molecular weight of 650.01 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163780145 is sourced from PubChem (CID 163780145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).