(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

C26H31N7O7 — CID 162397841

IUPAC(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
SMILESN#C/C=C(\n1c(N)nc2c(ncn2[C@H]2O[C@@H](CO)C3OC(CC#N)(C4(O)CCCC4)OC32)c1=O)C1(O)CCCC1
InChIInChI=1S/C26H31N7O7/c27-11-5-16(24(36)6-1-2-7-24)33-21(35)17-20(31-23(33)29)32(14-30-17)22-19-18(15(13-34)38-22)39-26(40-19,10-12-28)25(37)8-3-4-9-25/h5,14-15,18-19,22,34,36-37H,1-4,6-10,13H2,(H2,29,31)/b16-5-/t15-,18?,19?,22-,26?/m0/s1
InChIKeyUNVAWZSUYUGZOG-PVSZXCNDSA-N
MW553.58 g/mol
LogP0.43
Rot. Bonds6

About (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

(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 (PubChem CID 162397841) has the molecular formula C26H31N7O7 and a molecular weight of 553.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162397841
Molecular FormulaC26H31N7O7
Molecular Weight553.58 g/mol
Exact Mass553.23
IUPAC Name(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
SMILESN#C/C=C(\n1c(N)nc2c(ncn2[C@H]2O[C@@H](CO)C3OC(CC#N)(C4(O)CCCC4)OC32)c1=O)C1(O)CCCC1
InChIInChI=1S/C26H31N7O7/c27-11-5-16(24(36)6-1-2-7-24)33-21(35)17-20(31-23(33)29)32(14-30-17)22-19-18(15(13-34)38-22)39-26(40-19,10-12-28)25(37)8-3-4-9-25/h5,14-15,18-19,22,34,36-37H,1-4,6-10,13H2,(H2,29,31)/b16-5-/t15-,18?,19?,22-,26?/m0/s1
InChIKeyUNVAWZSUYUGZOG-PVSZXCNDSA-N
XLogP0.43
TPSA214.69 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 50.43
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-(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 with MolForge

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Related Compounds

(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
2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile
CID 102339337
(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-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-4-hydroxy-4-methylhex-2-enenitrile
CID 162397838
(2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54143429
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one
CID 57095844
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
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
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 118885108
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpurin-6-one
CID 87506112
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C=C(\n1c(N)nc2c(ncn2[C@H]2O[C@@H](CO)C3OC(CC#N)(C4(O)CCCC4)OC32)c1=O)C1(O)CCCC1.
What is the InChIKey of (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?
The InChIKey is UNVAWZSUYUGZOG-PVSZXCNDSA-N. The full InChI is InChI=1S/C26H31N7O7/c27-11-5-16(24(36)6-1-2-7-24)33-21(35)17-20(31-23(33)29)32(14-30-17)22-19-18(15(13-34)38-22)39-26(40-19,10-12-28)25(37)8-3-4-9-25/h5,14-15,18-19,22,34,36-37H,1-4,6-10,13H2,(H2,29,31)/b16-5-/t15-,18?,19?,22-,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.58 g/mol, XLogP of 0.43, 6 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-(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 is sourced from PubChem (CID 162397841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).