CID 174118205

C20H21BF2N10O9P2 — CID 174118205

IUPAC—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O1)[C@@H]2F
InChIInChI=1S/C20H21BF2N10O9P2/c21-43(34)37-1-7-9(22)14(20(39-7)33-6-31-12-16(25)27-4-29-18(12)33)42-44(35,36)38-2-8-13(41-43)10(23)19(40-8)32-5-30-11-15(24)26-3-28-17(11)32/h3-10,13-14,19-20H,1-2H2,(H,35,36)(H2,24,26,28)(H2,25,27,29)/t7-,8-,9-,10-,13-,14-,19-,20-,43?/m1/s1
InChIKeyDFGZSSUADNWKTP-KLJIOQTGSA-N
MW656.20 g/mol
LogP0.50
Rot. Bonds2

About CID 174118205

CID 174118205 (PubChem CID 174118205) has the molecular formula C20H21BF2N10O9P2 and a molecular weight of 656.20 g/mol.

Molecular Properties

Compound NameCID 174118205
PubChem CID174118205
Molecular FormulaC20H21BF2N10O9P2
Molecular Weight656.20 g/mol
Exact Mass656.10
IUPAC Name—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O1)[C@@H]2F
InChIInChI=1S/C20H21BF2N10O9P2/c21-43(34)37-1-7-9(22)14(20(39-7)33-6-31-12-16(25)27-4-29-18(12)33)42-44(35,36)38-2-8-13(41-43)10(23)19(40-8)32-5-30-11-15(24)26-3-28-17(11)32/h3-10,13-14,19-20H,1-2H2,(H,35,36)(H2,24,26,28)(H2,25,27,29)/t7-,8-,9-,10-,13-,14-,19-,20-,43?/m1/s1
InChIKeyDFGZSSUADNWKTP-KLJIOQTGSA-N
XLogP0.50
TPSA248.99 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.20
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol
CID 157196811
(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
1-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 158131030
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 162474860
CID 162474860
CID 155627843
CID 155627843
(6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129203179
CID 174118093
CID 174118093
(1S,6R,8R,9S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 122451791
(3R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-12-oxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129202950
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
CID 163780145
CID 163780145

Frequently Asked Questions

What is the IUPAC name of CID 174118205?
The IUPAC name of CID 174118205 (CID 174118205) is not available.
What is the SMILES notation for CID 174118205?
The canonical SMILES for CID 174118205 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O1)[C@@H]2F.
What is the InChIKey of CID 174118205?
The InChIKey is DFGZSSUADNWKTP-KLJIOQTGSA-N. The full InChI is InChI=1S/C20H21BF2N10O9P2/c21-43(34)37-1-7-9(22)14(20(39-7)33-6-31-12-16(25)27-4-29-18(12)33)42-44(35,36)38-2-8-13(41-43)10(23)19(40-8)32-5-30-11-15(24)26-3-28-17(11)32/h3-10,13-14,19-20H,1-2H2,(H,35,36)(H2,24,26,28)(H2,25,27,29)/t7-,8-,9-,10-,13-,14-,19-,20-,43?/m1/s1.
What are the key properties of CID 174118205?
CID 174118205 has a molecular weight of 656.20 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118205 is sourced from PubChem (CID 174118205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).