(2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol

C16H23N5O5 — CID 57120091

IUPAC(2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol
SMILESCC1CCCC1(O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C16H23N5O5/c1-8-3-2-4-16(8,25)20-13-10-14(18-6-17-13)21(7-19-10)15-12(24)11(23)9(5-22)26-15/h6-9,11-12,15,22-25H,2-5H2,1H3,(H,17,18,20)/t8?,9-,11?,12?,15-,16?/m1/s1
InChIKeyLEYCASFLKRNWKH-FIPSSYHVSA-N
MW365.39 g/mol
LogP-0.64
Rot. Bonds4

About (2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol

(2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 57120091) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol
PubChem CID57120091
Molecular FormulaC16H23N5O5
Molecular Weight365.39 g/mol
Exact Mass365.17
IUPAC Name(2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol
SMILESCC1CCCC1(O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C16H23N5O5/c1-8-3-2-4-16(8,25)20-13-10-14(18-6-17-13)21(7-19-10)15-12(24)11(23)9(5-22)26-15/h6-9,11-12,15,22-25H,2-5H2,1H3,(H,17,18,20)/t8?,9-,11?,12?,15-,16?/m1/s1
InChIKeyLEYCASFLKRNWKH-FIPSSYHVSA-N
XLogP-0.64
TPSA145.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(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
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(2R,3R,4S,5R)-2-[6-(deuteriomethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 170698901
(2R,3R,4S,5R)-2-[2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[1-(hydroxymethyl)cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
CID 161397858
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(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,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol (CID 57120091) is (2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol is CC1CCCC1(O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is LEYCASFLKRNWKH-FIPSSYHVSA-N. The full InChI is InChI=1S/C16H23N5O5/c1-8-3-2-4-16(8,25)20-13-10-14(18-6-17-13)21(7-19-10)15-12(24)11(23)9(5-22)26-15/h6-9,11-12,15,22-25H,2-5H2,1H3,(H,17,18,20)/t8?,9-,11?,12?,15-,16?/m1/s1.
What are the key properties of (2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol?
(2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 365.39 g/mol, XLogP of -0.64, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 57120091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).