(2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol

C21H40N8O3 — CID 70500696

IUPAC(2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](N2CN(NC(CCN)CCCCCCCCN)c3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C21H40N8O3/c1-14-17(30)18(31)21(32-14)28-13-29(16-19(24)25-12-26-20(16)28)27-15(9-11-23)8-6-4-2-3-5-7-10-22/h12,14-15,17-18,21,27,30-31H,2-11,13,22-23H2,1H3,(H2,24,25,26)/t14-,15?,17?,18?,21-/m1/s1
InChIKeyVOLQMVDAZRPWDN-VKWHCDNHSA-N
MW452.60 g/mol
LogP0.02
Rot. Bonds13

About (2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol

(2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 70500696) has the molecular formula C21H40N8O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID70500696
Molecular FormulaC21H40N8O3
Molecular Weight452.60 g/mol
Exact Mass452.32
IUPAC Name(2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](N2CN(NC(CCN)CCCCCCCCN)c3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C21H40N8O3/c1-14-17(30)18(31)21(32-14)28-13-29(16-19(24)25-12-26-20(16)28)27-15(9-11-23)8-6-4-2-3-5-7-10-22/h12,14-15,17-18,21,27,30-31H,2-11,13,22-23H2,1H3,(H2,24,25,26)/t14-,15?,17?,18?,21-/m1/s1
InChIKeyVOLQMVDAZRPWDN-VKWHCDNHSA-N
XLogP0.02
TPSA172.04 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.60
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-[6-amino-7-(1,7-diaminoheptan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol
CID 70501830
(2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 134249684
(2R,3R,4S,5R)-2-(6-amino-7-fluoro-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174585334
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
(2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174659172
2,6-diaminohexanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 67365413
2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 14558343
(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol
CID 56670160
4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 46875904
6-amino-2-[2-(5-amino-4-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1-yl)ethylamino]hexanoic acid
CID 155084733
2-[4-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-2H-imidazol-1-yl]-2-(4-chlorophenyl)acetamide
CID 18662764

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol (CID 70500696) is (2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](N2CN(NC(CCN)CCCCCCCCN)c3c(N)ncnc32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is VOLQMVDAZRPWDN-VKWHCDNHSA-N. The full InChI is InChI=1S/C21H40N8O3/c1-14-17(30)18(31)21(32-14)28-13-29(16-19(24)25-12-26-20(16)28)27-15(9-11-23)8-6-4-2-3-5-7-10-22/h12,14-15,17-18,21,27,30-31H,2-11,13,22-23H2,1H3,(H2,24,25,26)/t14-,15?,17?,18?,21-/m1/s1.
What are the key properties of (2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 452.60 g/mol, XLogP of 0.02, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-amino-7-(1,11-diaminoundecan-3-ylamino)-8H-purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 70500696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).