CID 163606290

C26H28BFN8O10P2S — CID 163606290

IUPAC—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](OC)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
InChIInChI=1S/C26H28BFN8O10P2S/c1-40-21-20-14(44-26(21)35-6-11-2-3-15(37)34-12-4-5-30-23(35)16(11)12)7-41-47(27,38)45-19-13(8-42-48(39,49)46-20)43-25(17(19)28)36-10-33-18-22(29)31-9-32-24(18)36/h4-6,9-10,13-14,17,19-21,25-26H,2-3,7-8H2,1H3,(H,34,37)(H,39,49)(H2,29,31,32)/t13-,14-,17?,19+,20?,21+,25-,26-,47?,48?/m1/s1
InChIKeySXQOAKPHRDXGBX-HUUMEIIRSA-N
MW736.38 g/mol
LogP1.80
Rot. Bonds3

About CID 163606290

CID 163606290 (PubChem CID 163606290) has the molecular formula C26H28BFN8O10P2S and a molecular weight of 736.38 g/mol.

Molecular Properties

Compound NameCID 163606290
PubChem CID163606290
Molecular FormulaC26H28BFN8O10P2S
Molecular Weight736.38 g/mol
Exact Mass736.12
IUPAC Name—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](OC)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
InChIInChI=1S/C26H28BFN8O10P2S/c1-40-21-20-14(44-26(21)35-6-11-2-3-15(37)34-12-4-5-30-23(35)16(11)12)7-41-47(27,38)45-19-13(8-42-48(39,49)46-20)43-25(17(19)28)36-10-33-18-22(29)31-9-32-24(18)36/h4-6,9-10,13-14,17,19-21,25-26H,2-3,7-8H2,1H3,(H,34,37)(H,39,49)(H2,29,31,32)/t13-,14-,17?,19+,20?,21+,25-,26-,47?,48?/m1/s1
InChIKeySXQOAKPHRDXGBX-HUUMEIIRSA-N
XLogP1.80
TPSA218.45 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.38
LogP ≤ 51.80
H-Bond Donors ≤ 53
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

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CID 163949964
CID 163949964
CID 163652995
CID 163652995
CID 174194650
CID 174194650
1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 153426140
1-[(6R,8R,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 170927548
CID 166002037
CID 166002037
1-[(1R,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-7,16-difluoro-3,10-dihydroxy-6-methoxy-10-oxo-3-sulfanylidene-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.3.0]hexadecan-15-yl]pyrimidine-2,4-dione
CID 170260317
CID 163881625
CID 163881625

Frequently Asked Questions

What is the IUPAC name of CID 163606290?
The IUPAC name of CID 163606290 (CID 163606290) is not available.
What is the SMILES notation for CID 163606290?
The canonical SMILES for CID 163606290 is [B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](OC)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1.
What is the InChIKey of CID 163606290?
The InChIKey is SXQOAKPHRDXGBX-HUUMEIIRSA-N. The full InChI is InChI=1S/C26H28BFN8O10P2S/c1-40-21-20-14(44-26(21)35-6-11-2-3-15(37)34-12-4-5-30-23(35)16(11)12)7-41-47(27,38)45-19-13(8-42-48(39,49)46-20)43-25(17(19)28)36-10-33-18-22(29)31-9-32-24(18)36/h4-6,9-10,13-14,17,19-21,25-26H,2-3,7-8H2,1H3,(H,34,37)(H,39,49)(H2,29,31,32)/t13-,14-,17?,19+,20?,21+,25-,26-,47?,48?/m1/s1.
What are the key properties of CID 163606290?
CID 163606290 has a molecular weight of 736.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163606290 is sourced from PubChem (CID 163606290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).