CID 58403790

C25H33N7O13PS — CID 58403790

IUPAC—

SMILESCOC1[C@@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[CH][C@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O

InChIInChI=1S/C25H33N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-6,9-10,12-15,17,19-20,23,33-34H,7-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14-,15-,17-,19+,20?,23-,46?/m1/s1

InChIKeyCDHVVLGHLBIYAL-IGCRXXOKSA-N

MW702.62 g/mol

LogP0.09

Rot. Bonds13

About CID 58403790

CID 58403790 (PubChem CID 58403790) has the molecular formula C25H33N7O13PS and a molecular weight of 702.62 g/mol.

Molecular Properties

Compound Name	CID 58403790
PubChem CID	58403790
Molecular Formula	C25H33N7O13PS
Molecular Weight	702.62 g/mol
Exact Mass	702.16
IUPAC Name	—
SMILES	COC1[C@@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[CH][C@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChI	InChI=1S/C25H33N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-6,9-10,12-15,17,19-20,23,33-34H,7-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14-,15-,17-,19+,20?,23-,46?/m1/s1
InChIKey	CDHVVLGHLBIYAL-IGCRXXOKSA-N
XLogP	0.09
TPSA	263.69 Å²
H-Bond Donors	4
H-Bond Acceptors	20
Rotatable Bonds	13
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.62
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 58403790?

The IUPAC name of CID 58403790 (CID 58403790) is not available.

What is the SMILES notation for CID 58403790?

The canonical SMILES for CID 58403790 is COC1[C@@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[CH][C@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of CID 58403790?

The InChIKey is CDHVVLGHLBIYAL-IGCRXXOKSA-N. The full InChI is InChI=1S/C25H33N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-6,9-10,12-15,17,19-20,23,33-34H,7-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14-,15-,17-,19+,20?,23-,46?/m1/s1.

What are the key properties of CID 58403790?

CID 58403790 has a molecular weight of 702.62 g/mol, XLogP of 0.09, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58403790 is sourced from PubChem (CID 58403790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).