(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol

C30H39N5O4 — CID 174364175

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)(C)CC=C1
InChIInChI=1S/C30H39N5O4/c1-19(11-12-22-21(3)10-7-14-30(22,4)5)8-6-9-20(2)13-15-38-16-23-25(36)26(37)29(39-23)35-18-34-24-27(31)32-17-33-28(24)35/h6-13,17-18,23,25-26,29,36-37H,14-16H2,1-5H3,(H2,31,32,33)/b9-6+,12-11+,19-8+,20-13+/t23-,25-,26-,29-/m1/s1
InChIKeyIXRPFQZNEALYAN-VYEWBRQMSA-N
MW533.67 g/mol
LogP4.35
Rot. Bonds9

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol (PubChem CID 174364175) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol
PubChem CID174364175
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)(C)CC=C1
InChIInChI=1S/C30H39N5O4/c1-19(11-12-22-21(3)10-7-14-30(22,4)5)8-6-9-20(2)13-15-38-16-23-25(36)26(37)29(39-23)35-18-34-24-27(31)32-17-33-28(24)35/h6-13,17-18,23,25-26,29,36-37H,14-16H2,1-5H3,(H2,31,32,33)/b9-6+,12-11+,19-8+,20-13+/t23-,25-,26-,29-/m1/s1
InChIKeyIXRPFQZNEALYAN-VYEWBRQMSA-N
XLogP4.35
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-phenylcyclopropyl)methoxymethyl]oxolane-3,4-diol
CID 22838695
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[tri(propan-2-yl)silyloxymethyl]oxolane-3,4-diol
CID 67165594
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 46874349
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol (CID 174364175) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)(C)CC=C1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol?
The InChIKey is IXRPFQZNEALYAN-VYEWBRQMSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-19(11-12-22-21(3)10-7-14-30(22,4)5)8-6-9-20(2)13-15-38-16-23-25(36)26(37)29(39-23)35-18-34-24-27(31)32-17-33-28(24)35/h6-13,17-18,23,25-26,29,36-37H,14-16H2,1-5H3,(H2,31,32,33)/b9-6+,12-11+,19-8+,20-13+/t23-,25-,26-,29-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol has a molecular weight of 533.67 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoxy]methyl]oxolane-3,4-diol is sourced from PubChem (CID 174364175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).