(2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

C16H23N5O7 — CID 66916953

IUPAC(2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
SMILESCNc1ncnc2c1ncn2[C@@H]1O[C@H](COC2C[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N5O7/c1-17-14-11-15(19-5-18-14)21(6-20-11)16-13(25)12(24)9(28-16)4-26-10-2-7(23)8(3-22)27-10/h5-10,12-13,16,22-25H,2-4H2,1H3,(H,17,18,19)/t7-,8+,9+,10?,12+,13+,16+/m0/s1
InChIKeyIKQIHZBMGUQYTE-YTFWWPDESA-N
MW397.39 g/mol
LogP-2.03
Rot. Bonds6

About (2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 66916953) has the molecular formula C16H23N5O7 and a molecular weight of 397.39 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID66916953
Molecular FormulaC16H23N5O7
Molecular Weight397.39 g/mol
Exact Mass397.16
IUPAC Name(2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
SMILESCNc1ncnc2c1ncn2[C@@H]1O[C@H](COC2C[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N5O7/c1-17-14-11-15(19-5-18-14)21(6-20-11)16-13(25)12(24)9(28-16)4-26-10-2-7(23)8(3-22)27-10/h5-10,12-13,16,22-25H,2-4H2,1H3,(H,17,18,19)/t7-,8+,9+,10?,12+,13+,16+/m0/s1
InChIKeyIKQIHZBMGUQYTE-YTFWWPDESA-N
XLogP-2.03
TPSA164.24 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(2R,3S,5R)-5-deuterio-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 171484455
(2R,3R,4S,5R)-2-[6-(deuteriomethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 170698901
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502
[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol (CID 66916953) is (2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol is CNc1ncnc2c1ncn2[C@@H]1O[C@H](COC2C[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is IKQIHZBMGUQYTE-YTFWWPDESA-N. The full InChI is InChI=1S/C16H23N5O7/c1-17-14-11-15(19-5-18-14)21(6-20-11)16-13(25)12(24)9(28-16)4-26-10-2-7(23)8(3-22)27-10/h5-10,12-13,16,22-25H,2-4H2,1H3,(H,17,18,19)/t7-,8+,9+,10?,12+,13+,16+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 397.39 g/mol, XLogP of -2.03, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 66916953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).