CID 135931085

C21H26BN10O12P2+ — CID 135931085

About CID 135931085

CID 135931085 (PubChem CID 135931085) has the molecular formula C21H26BN10O12P2+ and a molecular weight of 683.26 g/mol.

Molecular Properties

• Compound Name: CID 135931085
• PubChem CID: 135931085
• Molecular Formula: C21H26BN10O12P2+
• Molecular Weight: 683.26 g/mol
• Exact Mass: 683.13
• IUPAC Name: —
• SMILES: [B][P+]1(C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O1
• InChI: InChI=1S/C21H26BN10O12P2/c1-45(22)39-2-6-13(11(34)19(41-6)32-5-26-9-15(32)28-21(24)30-17(9)36)44-46(37,38)40-3-7-12(43-45)10(33)18(42-7)31-4-25-8-14(31)27-20(23)29-16(8)35/h4-7,10-13,18-19,33-34H,2-3H2,1H3,(H,37,38)(H3,23,27,29,35)(H3,24,28,30,36)/q+1/t6-,7+,10+,11-,12+,13-,18+,19-,45?/m1/s1
• InChIKey: OIIHNSZDWLTVNB-FTUXRSFXSA-N
• XLogP: -2.59
• TPSA: 312.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.26
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 135931085?

The IUPAC name of CID 135931085 (CID 135931085) is not available.

What is the SMILES notation for CID 135931085?

The canonical SMILES for CID 135931085 is [B][P+]1(C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O1.

What is the InChIKey of CID 135931085?

The InChIKey is OIIHNSZDWLTVNB-FTUXRSFXSA-N. The full InChI is InChI=1S/C21H26BN10O12P2/c1-45(22)39-2-6-13(11(34)19(41-6)32-5-26-9-15(32)28-21(24)30-17(9)36)44-46(37,38)40-3-7-12(43-45)10(33)18(42-7)31-4-25-8-14(31)27-20(23)29-16(8)35/h4-7,10-13,18-19,33-34H,2-3H2,1H3,(H,37,38)(H3,23,27,29,35)(H3,24,28,30,36)/q+1/t6-,7+,10+,11-,12+,13-,18+,19-,45?/m1/s1.

What are the key properties of CID 135931085?

CID 135931085 has a molecular weight of 683.26 g/mol, XLogP of -2.59, 2 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 135931085 is sourced from PubChem (CID 135931085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).