CID 163934581

C23H27BFN9O7P2S — CID 163934581

IUPAC—
SMILES[B]P1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
InChIInChI=1S/C23H27BFN9O7P2S/c24-42(36)5-2-12-18(16(35)23(39-12)34-8-31-14-10(26)1-4-28-20(14)34)41-43(37,44)6-3-11-17(40-42)13(25)22(38-11)33-9-32-15-19(27)29-7-30-21(15)33/h1,4,7-9,11-13,16-18,22-23,35H,2-3,5-6H2,(H2,26,28)(H,37,44)(H2,27,29,30)/t11-,12-,13?,16+,17+,18?,22-,23-,42?,43?/m1/s1
InChIKeyHSFVDCHHCJBALJ-NRKUTENQSA-N
MW665.35 g/mol
LogP1.16
Rot. Bonds2

About CID 163934581

CID 163934581 (PubChem CID 163934581) has the molecular formula C23H27BFN9O7P2S and a molecular weight of 665.35 g/mol.

Molecular Properties

Compound NameCID 163934581
PubChem CID163934581
Molecular FormulaC23H27BFN9O7P2S
Molecular Weight665.35 g/mol
Exact Mass665.13
IUPAC Name—
SMILES[B]P1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
InChIInChI=1S/C23H27BFN9O7P2S/c24-42(36)5-2-12-18(16(35)23(39-12)34-8-31-14-10(26)1-4-28-20(14)34)41-43(37,44)6-3-11-17(40-42)13(25)22(38-11)33-9-32-15-19(27)29-7-30-21(15)33/h1,4,7-9,11-13,16-18,22-23,35H,2-3,5-6H2,(H2,26,28)(H,37,44)(H2,27,29,30)/t11-,12-,13?,16+,17+,18?,22-,23-,42?,43?/m1/s1
InChIKeyHSFVDCHHCJBALJ-NRKUTENQSA-N
XLogP1.16
TPSA220.80 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.35
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163934581?
The IUPAC name of CID 163934581 (CID 163934581) is not available.
What is the SMILES notation for CID 163934581?
The canonical SMILES for CID 163934581 is [B]P1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1.
What is the InChIKey of CID 163934581?
The InChIKey is HSFVDCHHCJBALJ-NRKUTENQSA-N. The full InChI is InChI=1S/C23H27BFN9O7P2S/c24-42(36)5-2-12-18(16(35)23(39-12)34-8-31-14-10(26)1-4-28-20(14)34)41-43(37,44)6-3-11-17(40-42)13(25)22(38-11)33-9-32-15-19(27)29-7-30-21(15)33/h1,4,7-9,11-13,16-18,22-23,35H,2-3,5-6H2,(H2,26,28)(H,37,44)(H2,27,29,30)/t11-,12-,13?,16+,17+,18?,22-,23-,42?,43?/m1/s1.
What are the key properties of CID 163934581?
CID 163934581 has a molecular weight of 665.35 g/mol, XLogP of 1.16, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163934581 is sourced from PubChem (CID 163934581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).