(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol

C16H21N5O5 — CID 46876117

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NC4CCC5OC5C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21N5O5/c22-4-10-12(23)13(24)16(26-10)21-6-19-11-14(17-5-18-15(11)21)20-7-1-2-8-9(3-7)25-8/h5-10,12-13,16,22-24H,1-4H2,(H,17,18,20)/t7?,8?,9?,10-,12-,13-,16?/m1/s1
InChIKeyCFLRGHIDXPMZRJ-XPELVCMNSA-N
MW363.37 g/mol
LogP-0.83
Rot. Bonds4

About (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 46876117) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID46876117
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NC4CCC5OC5C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21N5O5/c22-4-10-12(23)13(24)16(26-10)21-6-19-11-14(17-5-18-15(11)21)20-7-1-2-8-9(3-7)25-8/h5-10,12-13,16,22-24H,1-4H2,(H,17,18,20)/t7?,8?,9?,10-,12-,13-,16?/m1/s1
InChIKeyCFLRGHIDXPMZRJ-XPELVCMNSA-N
XLogP-0.83
TPSA138.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876113
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828
(2R,3R,5R)-2-[6-[di(cyclobutyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162704193
(2S,3R,4S,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851
(2R,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167070145
(2R,3R,4S,5R)-2-[6-(2-adamantylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54051903
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(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
(2R,3R,4S,5R)-2-[6-[[(1S,5S)-2,3-dideuterio-5-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10736906

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 46876117) is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(NC4CCC5OC5C4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is CFLRGHIDXPMZRJ-XPELVCMNSA-N. The full InChI is InChI=1S/C16H21N5O5/c22-4-10-12(23)13(24)16(26-10)21-6-19-11-14(17-5-18-15(11)21)20-7-1-2-8-9(3-7)25-8/h5-10,12-13,16,22-24H,1-4H2,(H,17,18,20)/t7?,8?,9?,10-,12-,13-,16?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 363.37 g/mol, XLogP of -0.83, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46876117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).