9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane

C38H73N11O24P5+ — CID 161348198

About 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane

9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane (PubChem CID 161348198) has the molecular formula C38H73N11O24P5+ and a molecular weight of 1222.92 g/mol. Its IUPAC name is 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane.

Molecular Properties

• Compound Name: 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane
• PubChem CID: 161348198
• Molecular Formula: C38H73N11O24P5+
• Molecular Weight: 1222.92 g/mol
• Exact Mass: 1222.35
• IUPAC Name: 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane
• SMILES: C=CCNc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1.C=CCNc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1.CCCC[N+](P)(CCCC)CCCC.OOOOOOOP.[H][H].[H][H]
• InChI: InChI=1S/C13H20N5O13P3.C13H17N5O4.C12H29NP.H3O7P.2H2/c1-2-3-14-13-16-11-10(12(20)17-13)15-6-18(11)9-4-7(19)8(29-9)5-28-33(24,25)31-34(26,27)30-32(21,22)23;1-2-3-14-13-16-11-10(12(21)17-13)15-6-18(11)9-4-7(20)8(5-19)22-9;1-4-7-10-13(14,11-8-5-2)12-9-6-3;1-2-3-4-5-6-7-8;;/h2,6-9,19H,1,3-5H2,(H,24,25)(H,26,27)(H2,21,22,23)(H2,14,16,17,20);2,6-9,19-20H,1,3-5H2,(H2,14,16,17,21);4-12,14H2,1-3H3;1H,8H2;2*1H/q;;+1;;;/t2*7-,8-,9-;;;;/m11..../s1
• InChIKey: CZIMFDGGUZZIPU-GEZHJQTJSA-N
• XLogP: 3.48
• TPSA: 465.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.92
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane?

The IUPAC name of 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane (CID 161348198) is 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane.

What is the SMILES notation for 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane?

The canonical SMILES for 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane is C=CCNc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1.C=CCNc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1.CCCC[N+](P)(CCCC)CCCC.OOOOOOOP.[H][H].[H][H].

What is the InChIKey of 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane?

The InChIKey is CZIMFDGGUZZIPU-GEZHJQTJSA-N. The full InChI is InChI=1S/C13H20N5O13P3.C13H17N5O4.C12H29NP.H3O7P.2H2/c1-2-3-14-13-16-11-10(12(20)17-13)15-6-18(11)9-4-7(19)8(29-9)5-28-33(24,25)31-34(26,27)30-32(21,22)23;1-2-3-14-13-16-11-10(12(21)17-13)15-6-18(11)9-4-7(20)8(5-19)22-9;1-4-7-10-13(14,11-8-5-2)12-9-6-3;1-2-3-4-5-6-7-8;;/h2,6-9,19H,1,3-5H2,(H,24,25)(H,26,27)(H2,21,22,23)(H2,14,16,17,20);2,6-9,19-20H,1,3-5H2,(H2,14,16,17,21);4-12,14H2,1-3H3;1H,8H2;2*1H/q;;+1;;;/t2*7-,8-,9-;;;;/m11..../s1.

What are the key properties of 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane?

9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane has a molecular weight of 1222.92 g/mol, XLogP of 3.48, 30 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one;[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[6-oxo-2-(prop-2-enylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen;tributyl(phosphanyl)azanium;trioxidanylperoxyperoxyphosphane is sourced from PubChem (CID 161348198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).