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;methylphosphane;trioxidanylperoxyperoxyphosphane

C27H45N10O24P5 — CID 159480814

IUPAC9-[(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;methylphosphane;trioxidanylperoxyperoxyphosphane
SMILESC=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.CP.OOOOOOOP
InChIInChI=1S/C13H20N5O13P3.C13H17N5O4.CH5P.H3O7P/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;1-2;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);2H2,1H3;1H,8H2/t2*7-,8-,9-;;/m11../s1
InChIKeyLWZCVNRDFDNGAX-LORVYCBWSA-N
MW1048.57 g/mol
LogP-0.52
Rot. Bonds21

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;methylphosphane;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;methylphosphane;trioxidanylperoxyperoxyphosphane (PubChem CID 159480814) has the molecular formula C27H45N10O24P5 and a molecular weight of 1048.57 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;methylphosphane;trioxidanylperoxyperoxyphosphane.

Molecular Properties

Compound Name9-[(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;methylphosphane;trioxidanylperoxyperoxyphosphane
PubChem CID159480814
Molecular FormulaC27H45N10O24P5
Molecular Weight1048.57 g/mol
Exact Mass1048.13
IUPAC Name9-[(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;methylphosphane;trioxidanylperoxyperoxyphosphane
SMILESC=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.CP.OOOOOOOP
InChIInChI=1S/C13H20N5O13P3.C13H17N5O4.CH5P.H3O7P/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;1-2;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);2H2,1H3;1H,8H2/t2*7-,8-,9-;;/m11../s1
InChIKeyLWZCVNRDFDNGAX-LORVYCBWSA-N
XLogP-0.52
TPSA465.78 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.57
LogP ≤ 5-0.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

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'}

Analyze 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;methylphosphane;trioxidanylperoxyperoxyphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one
CID 135471436
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
azane;[5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135505135
[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 157259581
[[(2R,3R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 99938005
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate
CID 175032329

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;methylphosphane;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;methylphosphane;trioxidanylperoxyperoxyphosphane (CID 159480814) 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;methylphosphane;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;methylphosphane;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;methylphosphane;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.CP.OOOOOOOP.
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;methylphosphane;trioxidanylperoxyperoxyphosphane?
The InChIKey is LWZCVNRDFDNGAX-LORVYCBWSA-N. The full InChI is InChI=1S/C13H20N5O13P3.C13H17N5O4.CH5P.H3O7P/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;1-2;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);2H2,1H3;1H,8H2/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;methylphosphane;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;methylphosphane;trioxidanylperoxyperoxyphosphane has a molecular weight of 1048.57 g/mol, XLogP of -0.52, 21 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;methylphosphane;trioxidanylperoxyperoxyphosphane is sourced from PubChem (CID 159480814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).