[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium

C24H34N6O7PS+ — CID 123516082

About [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium

[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium (PubChem CID 123516082) has the molecular formula C24H34N6O7PS+ and a molecular weight of 581.61 g/mol. Its IUPAC name is [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium.

Molecular Properties

• Compound Name: [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium
• PubChem CID: 123516082
• Molecular Formula: C24H34N6O7PS+
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.19
• IUPAC Name: [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium
• SMILES: COc1nc(N)nc2c1ncn2C1OC(CO[P+](=O)SCCC(N)COC(C)c2ccccc2)C(O)C1(C)O
• InChI: InChI=1S/C24H34N6O7PS/c1-14(15-7-5-4-6-8-15)35-11-16(25)9-10-39-38(33)36-12-17-19(31)24(2,32)22(37-17)30-13-27-18-20(30)28-23(26)29-21(18)34-3/h4-8,13-14,16-17,19,22,31-32H,9-12,25H2,1-3H3,(H2,26,28,29)/q+1
• InChIKey: TXSJHUOCZQHPJU-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 190.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium?

The IUPAC name of [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium (CID 123516082) is [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium.

What is the SMILES notation for [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium?

The canonical SMILES for [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium is COc1nc(N)nc2c1ncn2C1OC(CO[P+](=O)SCCC(N)COC(C)c2ccccc2)C(O)C1(C)O.

What is the InChIKey of [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium?

The InChIKey is TXSJHUOCZQHPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O7PS/c1-14(15-7-5-4-6-8-15)35-11-16(25)9-10-39-38(33)36-12-17-19(31)24(2,32)22(37-17)30-13-27-18-20(30)28-23(26)29-21(18)34-3/h4-8,13-14,16-17,19,22,31-32H,9-12,25H2,1-3H3,(H2,26,28,29)/q+1.

What are the key properties of [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium?

[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium has a molecular weight of 581.61 g/mol, XLogP of 2.33, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium is sourced from PubChem (CID 123516082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).