[(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol

C15H20N5O5P — CID 174069359

IUPAC[(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol
SMILESC/C=C(\C)COC1C(OP=O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C15H20N5O5P/c1-3-8(2)5-23-12-11(25-26-22)9(4-21)24-15(12)20-7-19-10-13(16)17-6-18-14(10)20/h3,6-7,9,11-12,15,21H,4-5H2,1-2H3,(H2,16,17,18)/b8-3+/t9-,11?,12?,15-/m1/s1
InChIKeyIVKCAIFXCXXRIO-XNHFUEDTSA-N
MW381.33 g/mol
LogP1.24
Rot. Bonds7

About [(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol

[(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol (PubChem CID 174069359) has the molecular formula C15H20N5O5P and a molecular weight of 381.33 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol
PubChem CID174069359
Molecular FormulaC15H20N5O5P
Molecular Weight381.33 g/mol
Exact Mass381.12
IUPAC Name[(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol
SMILESC/C=C(\C)COC1C(OP=O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C15H20N5O5P/c1-3-8(2)5-23-12-11(25-26-22)9(4-21)24-15(12)20-7-19-10-13(16)17-6-18-14(10)20/h3,6-7,9,11-12,15,21H,4-5H2,1-2H3,(H2,16,17,18)/b8-3+/t9-,11?,12?,15-/m1/s1
InChIKeyIVKCAIFXCXXRIO-XNHFUEDTSA-N
XLogP1.24
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 166590642
2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde
CID 91595497
[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol?
The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol (CID 174069359) is [(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol.
What is the SMILES notation for [(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol?
The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol is C/C=C(\C)COC1C(OP=O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol?
The InChIKey is IVKCAIFXCXXRIO-XNHFUEDTSA-N. The full InChI is InChI=1S/C15H20N5O5P/c1-3-8(2)5-23-12-11(25-26-22)9(4-21)24-15(12)20-7-19-10-13(16)17-6-18-14(10)20/h3,6-7,9,11-12,15,21H,4-5H2,1-2H3,(H2,16,17,18)/b8-3+/t9-,11?,12?,15-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol?
[(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol has a molecular weight of 381.33 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-aminopurin-9-yl)-4-[(E)-2-methylbut-2-enoxy]-3-phosphorosooxyoxolan-2-yl]methanol is sourced from PubChem (CID 174069359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).