2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione

C14H17N5O6 — CID 136609073

IUPAC2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@]3(O)C[C@]23O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C14H17N5O6/c1-2-3-18-7-8(16-11(15)17-9(7)21)19(12(18)22)10-14(24)5-13(14,23)6(4-20)25-10/h2,6,10,20,23-24H,1,3-5H2,(H3,15,16,17,21)/t6-,10-,13-,14+/m1/s1
InChIKeyFNIVMWSTDPRAET-IHIUCLBOSA-N
MW351.32 g/mol
LogP-2.59
Rot. Bonds4

About 2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione

2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione (PubChem CID 136609073) has the molecular formula C14H17N5O6 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
PubChem CID136609073
Molecular FormulaC14H17N5O6
Molecular Weight351.32 g/mol
Exact Mass351.12
IUPAC Name2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@]3(O)C[C@]23O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C14H17N5O6/c1-2-3-18-7-8(16-11(15)17-9(7)21)19(12(18)22)10-14(24)5-13(14,23)6(4-20)25-10/h2,6,10,20,23-24H,1,3-5H2,(H3,15,16,17,21)/t6-,10-,13-,14+/m1/s1
InChIKeyFNIVMWSTDPRAET-IHIUCLBOSA-N
XLogP-2.59
TPSA168.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-2.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 153027303
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
CID 135464290
9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione
CID 136963310
2-amino-9-propan-2-yl-7-prop-2-enyl-1H-purine-6,8-dione
CID 153411211
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
CID 170151668
[(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate
CID 135546146
[(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate
CID 136645113
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
CID 150910204
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione
CID 150911370
2-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetic acid
CID 135980129
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
[(1R,2R,3S,4R)-4-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl 6-hydrazinylpyridine-3-carboxylate
CID 136933062

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione (CID 136609073) is 2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione is C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@]3(O)C[C@]23O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione?
The InChIKey is FNIVMWSTDPRAET-IHIUCLBOSA-N. The full InChI is InChI=1S/C14H17N5O6/c1-2-3-18-7-8(16-11(15)17-9(7)21)19(12(18)22)10-14(24)5-13(14,23)6(4-20)25-10/h2,6,10,20,23-24H,1,3-5H2,(H3,15,16,17,21)/t6-,10-,13-,14+/m1/s1.
What are the key properties of 2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione?
2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione has a molecular weight of 351.32 g/mol, XLogP of -2.59, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione is sourced from PubChem (CID 136609073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).