(Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile

C24H31N7O7 — CID 162397840

IUPAC(Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile
SMILESCCC(C)(O)/C(=C/C#N)n1c(N)nc2c(ncn2[C@H]2O[C@@H](CO)C3OC(CC#N)(C(C)(O)CC)OC32)c1=O
InChIInChI=1S/C24H31N7O7/c1-5-22(3,34)14(7-9-25)31-19(33)15-18(29-21(31)27)30(12-28-15)20-17-16(13(11-32)36-20)37-24(38-17,8-10-26)23(4,35)6-2/h7,12-13,16-17,20,32,34-35H,5-6,8,11H2,1-4H3,(H2,27,29)/b14-7-/t13-,16?,17?,20-,22?,23?,24?/m0/s1
InChIKeySKVWPBJAPNLMTB-AWGUJFKHSA-N
MW529.55 g/mol
LogP0.15
Rot. Bonds8

About (Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile

(Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile (PubChem CID 162397840) has the molecular formula C24H31N7O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is (Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile
PubChem CID162397840
Molecular FormulaC24H31N7O7
Molecular Weight529.55 g/mol
Exact Mass529.23
IUPAC Name(Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile
SMILESCCC(C)(O)/C(=C/C#N)n1c(N)nc2c(ncn2[C@H]2O[C@@H](CO)C3OC(CC#N)(C(C)(O)CC)OC32)c1=O
InChIInChI=1S/C24H31N7O7/c1-5-22(3,34)14(7-9-25)31-19(33)15-18(29-21(31)27)30(12-28-15)20-17-16(13(11-32)36-20)37-24(38-17,8-10-26)23(4,35)6-2/h7,12-13,16-17,20,32,34-35H,5-6,8,11H2,1-4H3,(H2,27,29)/b14-7-/t13-,16?,17?,20-,22?,23?,24?/m0/s1
InChIKeySKVWPBJAPNLMTB-AWGUJFKHSA-N
XLogP0.15
TPSA214.69 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile 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

(Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile
CID 162397838
(Z)-3-[2-amino-9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylpent-2-enenitrile
CID 162397836
(Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(1-hydroxycyclopentyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-3-(1-hydroxycyclopentyl)prop-2-enenitrile
CID 162397841
[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]methyl 2,2-dimethylpropanoate
CID 50901670
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one
CID 57095844
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one
CID 11132994
6-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-2-ethyl-6-oxohexanoic acid
CID 69414581
N-[3-[9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 168832111
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpurin-6-one
CID 87506112
1-[(3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 134384084

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile?
The IUPAC name of (Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile (CID 162397840) is (Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile?
The canonical SMILES for (Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile is CCC(C)(O)/C(=C/C#N)n1c(N)nc2c(ncn2[C@H]2O[C@@H](CO)C3OC(CC#N)(C(C)(O)CC)OC32)c1=O.
What is the InChIKey of (Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile?
The InChIKey is SKVWPBJAPNLMTB-AWGUJFKHSA-N. The full InChI is InChI=1S/C24H31N7O7/c1-5-22(3,34)14(7-9-25)31-19(33)15-18(29-21(31)27)30(12-28-15)20-17-16(13(11-32)36-20)37-24(38-17,8-10-26)23(4,35)6-2/h7,12-13,16-17,20,32,34-35H,5-6,8,11H2,1-4H3,(H2,27,29)/b14-7-/t13-,16?,17?,20-,22?,23?,24?/m0/s1.
What are the key properties of (Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile?
(Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile has a molecular weight of 529.55 g/mol, XLogP of 0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(2-hydroxybutan-2-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile is sourced from PubChem (CID 162397840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).