(2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol

C20H25N5O4 — CID 165345775

IUPAC(2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
SMILESC#CCOC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCCC54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N5O4/c1-2-6-28-8-14-16(26)17(27)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-7-11-4-3-5-12(11)13/h1,9-14,16-17,20,26-27H,3-8H2,(H,21,22,24)/t11?,12?,13?,14-,16-,17-,20-/m1/s1
InChIKeyMEQQJFFUHPWFNQ-BLHVBYPMSA-N
MW399.45 g/mol
LogP0.70
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol (PubChem CID 165345775) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
PubChem CID165345775
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
SMILESC#CCOC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCCC54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N5O4/c1-2-6-28-8-14-16(26)17(27)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-7-11-4-3-5-12(11)13/h1,9-14,16-17,20,26-27H,3-8H2,(H,21,22,24)/t11?,12?,13?,14-,16-,17-,20-/m1/s1
InChIKeyMEQQJFFUHPWFNQ-BLHVBYPMSA-N
XLogP0.70
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
(2S,3R,4S,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828
(2R,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167070145
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate
CID 59789654
(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
CID 16656271
(2R,3R,4S)-2-[6-(cyclobutylamino)purin-9-yl]-5-ethynyloxolane-3,4-diol
CID 87846596
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 53390268
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[[hydroperoxy(hydroxy)amino]oxymethyl]oxolane-3,4-diol
CID 88892627
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
(2R,3R,4S,5R)-2-[6-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71454442

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol (CID 165345775) is (2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol is C#CCOC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCCC54)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol?
The InChIKey is MEQQJFFUHPWFNQ-BLHVBYPMSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-2-6-28-8-14-16(26)17(27)20(29-14)25-10-23-15-18(21-9-22-19(15)25)24-13-7-11-4-3-5-12(11)13/h1,9-14,16-17,20,26-27H,3-8H2,(H,21,22,24)/t11?,12?,13?,14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol has a molecular weight of 399.45 g/mol, XLogP of 0.70, 6 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-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 165345775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).