sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate

C23H30N9NaO10P2 — CID 90661383

About sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate

sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate (PubChem CID 90661383) has the molecular formula C23H30N9NaO10P2 and a molecular weight of 677.48 g/mol. Its IUPAC name is sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate.

Molecular Properties

• Compound Name: sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate
• PubChem CID: 90661383
• Molecular Formula: C23H30N9NaO10P2
• Molecular Weight: 677.48 g/mol
• Exact Mass: 677.15
• IUPAC Name: sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCCC(P(=O)([O-])O)P(=O)(O)O)C(=O)O)cc1.[Na+]
• InChI: InChI=1S/C23H31N9O10P2.Na/c1-32(11-13-10-27-20-18(28-13)19(24)30-23(25)31-20)14-4-2-12(3-5-14)21(34)29-15(22(35)36)6-7-16(33)26-9-8-17(43(37,38)39)44(40,41)42;/h2-5,10,15,17H,6-9,11H2,1H3,(H,26,33)(H,29,34)(H,35,36)(H2,37,38,39)(H2,40,41,42)(H4,24,25,27,30,31);/q;+1/p-1
• InChIKey: ORPRNQRJVHUFKT-UHFFFAOYSA-M
• XLogP: -4.26
• TPSA: 320.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.48
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate?

The IUPAC name of sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate (CID 90661383) is sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate.

What is the SMILES notation for sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate?

The canonical SMILES for sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCCC(P(=O)([O-])O)P(=O)(O)O)C(=O)O)cc1.[Na+].

What is the InChIKey of sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate?

The InChIKey is ORPRNQRJVHUFKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31N9O10P2.Na/c1-32(11-13-10-27-20-18(28-13)19(24)30-23(25)31-20)14-4-2-12(3-5-14)21(34)29-15(22(35)36)6-7-16(33)26-9-8-17(43(37,38)39)44(40,41)42;/h2-5,10,15,17H,6-9,11H2,1H3,(H,26,33)(H,29,34)(H,35,36)(H2,37,38,39)(H2,40,41,42)(H4,24,25,27,30,31);/q;+1/p-1.

What are the key properties of sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate?

sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate has a molecular weight of 677.48 g/mol, XLogP of -4.26, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]-1-phosphonopropyl]-hydroxyphosphinate is sourced from PubChem (CID 90661383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).