2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one

C16H24N5O4+ — CID 170195387

IUPAC2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one
SMILESC=CCn1c[n+]([C@@H]2O[C@H](C)[C@@H](CCOC)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C16H23N5O4/c1-4-6-20-8-21(13-11(20)14(23)19-16(17)18-13)15-12(22)10(5-7-24-3)9(2)25-15/h4,8-10,12,15,22H,1,5-7H2,2-3H3,(H2-,17,18,19,23)/p+1/t9-,10-,12-,15-/m1/s1
InChIKeyVOVLJZMUIXKDQG-NDLNZWKESA-O
MW350.40 g/mol
LogP-0.29
Rot. Bonds6

About 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one

2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one (PubChem CID 170195387) has the molecular formula C16H24N5O4+ and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one
PubChem CID170195387
Molecular FormulaC16H24N5O4+
Molecular Weight350.40 g/mol
Exact Mass350.18
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one
SMILESC=CCn1c[n+]([C@@H]2O[C@H](C)[C@@H](CCOC)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C16H23N5O4/c1-4-6-20-8-21(13-11(20)14(23)19-16(17)18-13)15-12(22)10(5-7-24-3)9(2)25-15/h4,8-10,12,15,22H,1,5-7H2,2-3H3,(H2-,17,18,19,23)/p+1/t9-,10-,12-,15-/m1/s1
InChIKeyVOVLJZMUIXKDQG-NDLNZWKESA-O
XLogP-0.29
TPSA119.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136962318
2-amino-9-[(3R,4S,5R)-3-hydroxy-4-(methoxymethyl)-5-methyloxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 170293851
2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 170294799
2-amino-9-[(2R,3R,4S,5R)-4-[2-(difluoromethoxy)ethyl]-3-hydroxy-5-methyloxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 170294684
2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide
CID 170194901
2-[(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 170297769
[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 170296410
[(3R,4S,5R)-2-[[[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
CID 170328032
N-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]methyl]-N-ethylpropanamide
CID 170195533
2-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2-hydroxypropyl)-1H-purin-9-ium-6-one
CID 135590522
2-amino-9-[3-hydroxy-4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 169300079
2-[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-hexylacetamide
CID 170298881

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one (CID 170195387) is 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one is C=CCn1c[n+]([C@@H]2O[C@H](C)[C@@H](CCOC)[C@H]2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one?
The InChIKey is VOVLJZMUIXKDQG-NDLNZWKESA-O. The full InChI is InChI=1S/C16H23N5O4/c1-4-6-20-8-21(13-11(20)14(23)19-16(17)18-13)15-12(22)10(5-7-24-3)9(2)25-15/h4,8-10,12,15,22H,1,5-7H2,2-3H3,(H2-,17,18,19,23)/p+1/t9-,10-,12-,15-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one?
2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one has a molecular weight of 350.40 g/mol, XLogP of -0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one is sourced from PubChem (CID 170195387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).