CID 158903644

C29H40BrN5O18P2 — CID 158903644

About CID 158903644

CID 158903644 (PubChem CID 158903644) has the molecular formula C29H40BrN5O18P2 and a molecular weight of 891.52 g/mol.

Molecular Properties

• Compound Name: CID 158903644
• PubChem CID: 158903644
• Molecular Formula: C29H40BrN5O18P2
• Molecular Weight: 891.52 g/mol
• Exact Mass: 890.12
• IUPAC Name: —
• SMILES: CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1.Cc1cn([C@H]2CO[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O.[2H]O[3H]
• InChI: InChI=1S/C20H25BrN3O9P.C9H13N2O8P.H2O/c1-4-29-19(26)13(3)23-34(28,33-15-7-5-14(21)6-8-15)31-11-17-30-10-16(32-17)24-9-12(2)18(25)22-20(24)27;1-5-2-11(9(13)10-8(5)12)6-3-17-7(19-6)4-18-20(14,15)16;/h5-9,13,16-17H,4,10-11H2,1-3H3,(H,23,28)(H,22,25,27);2,6-7H,3-4H2,1H3,(H,10,12,13)(H2,14,15,16);1H2/t13-,16+,17+,34-;6-,7-;/m01./s1/i/hTD
• InChIKey: JFTJXIXHZXJMMC-QDFDTDACSA-N
• XLogP: 0.23
• TPSA: 318.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.52
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158903644?

The IUPAC name of CID 158903644 (CID 158903644) is not available.

What is the SMILES notation for CID 158903644?

The canonical SMILES for CID 158903644 is CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1.Cc1cn([C@H]2CO[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O.[2H]O[3H].

What is the InChIKey of CID 158903644?

The InChIKey is JFTJXIXHZXJMMC-QDFDTDACSA-N. The full InChI is InChI=1S/C20H25BrN3O9P.C9H13N2O8P.H2O/c1-4-29-19(26)13(3)23-34(28,33-15-7-5-14(21)6-8-15)31-11-17-30-10-16(32-17)24-9-12(2)18(25)22-20(24)27;1-5-2-11(9(13)10-8(5)12)6-3-17-7(19-6)4-18-20(14,15)16;/h5-9,13,16-17H,4,10-11H2,1-3H3,(H,23,28)(H,22,25,27);2,6-7H,3-4H2,1H3,(H,10,12,13)(H2,14,15,16);1H2/t13-,16+,17+,34-;6-,7-;/m01./s1/i/hTD.

What are the key properties of CID 158903644?

CID 158903644 has a molecular weight of 891.52 g/mol, XLogP of 0.23, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158903644 is sourced from PubChem (CID 158903644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).