[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C22H27N10O12P2+ — CID 163657896

About [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 163657896) has the molecular formula C22H27N10O12P2+ and a molecular weight of 685.46 g/mol. Its IUPAC name is [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 163657896
• Molecular Formula: C22H27N10O12P2+
• Molecular Weight: 685.46 g/mol
• Exact Mass: 685.13
• IUPAC Name: [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: CNc1ncnc2c1ncn2C1OC(COP(=O)(O)OC2C(O)=C(CO)CC2n2cnc3c(=O)[nH]c(N)nc32)C(O[P+](=O)O)C1O
• InChI: InChI=1S/C22H26N10O12P2/c1-24-17-11-18(26-5-25-17)32(7-27-11)21-14(35)16(43-45(37)38)10(42-21)4-41-46(39,40)44-15-9(2-8(3-33)13(15)34)31-6-28-12-19(31)29-22(23)30-20(12)36/h5-7,9-10,14-16,21,33,35H,2-4H2,1H3,(H6-,23,24,25,26,29,30,34,36,37,38,39,40)/p+1
• InChIKey: HPKWNRFMGAMWDJ-UHFFFAOYSA-O
• XLogP: -0.87
• TPSA: 317.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.46
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 163657896) is [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is CNc1ncnc2c1ncn2C1OC(COP(=O)(O)OC2C(O)=C(CO)CC2n2cnc3c(=O)[nH]c(N)nc32)C(O[P+](=O)O)C1O.

What is the InChIKey of [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is HPKWNRFMGAMWDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N10O12P2/c1-24-17-11-18(26-5-25-17)32(7-27-11)21-14(35)16(43-45(37)38)10(42-21)4-41-46(39,40)44-15-9(2-8(3-33)13(15)34)31-6-28-12-19(31)29-22(23)30-20(12)36/h5-7,9-10,14-16,21,33,35H,2-4H2,1H3,(H6-,23,24,25,26,29,30,34,36,37,38,39,40)/p+1.

What are the key properties of [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 685.46 g/mol, XLogP of -0.87, 11 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 163657896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).