(2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol

C15H19N5O7 — CID 87662061

IUPAC(2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol
SMILESCONc1nc(C#CC[C@@H](C)O)nc2c1ncn2[C@@H]1OCC(O)(O)C1(O)O
InChIInChI=1S/C15H19N5O7/c1-8(21)4-3-5-9-17-11(19-26-2)10-12(18-9)20(7-16-10)13-15(24,25)14(22,23)6-27-13/h7-8,13,21-25H,4,6H2,1-2H3,(H,17,18,19)/t8-,13-/m1/s1
InChIKeyKFVBGSHNYRACGK-AMIZOPFISA-N
MW381.35 g/mol
LogP-2.19
Rot. Bonds4

About (2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol

(2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol (PubChem CID 87662061) has the molecular formula C15H19N5O7 and a molecular weight of 381.35 g/mol. Its IUPAC name is (2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol.

Molecular Properties

Compound Name(2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol
PubChem CID87662061
Molecular FormulaC15H19N5O7
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name(2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol
SMILESCONc1nc(C#CC[C@@H](C)O)nc2c1ncn2[C@@H]1OCC(O)(O)C1(O)O
InChIInChI=1S/C15H19N5O7/c1-8(21)4-3-5-9-17-11(19-26-2)10-12(18-9)20(7-16-10)13-15(24,25)14(22,23)6-27-13/h7-8,13,21-25H,4,6H2,1-2H3,(H,17,18,19)/t8-,13-/m1/s1
InChIKeyKFVBGSHNYRACGK-AMIZOPFISA-N
XLogP-2.19
TPSA175.24 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500381.35
LogP ≤ 5-2.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile
CID 91094823
(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70684947
N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide
CID 87662483
2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide
CID 20810140
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-phenoxyprop-1-ynyl)-6-(propan-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69425822
(2R,3R,4R,5R)-5-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 54196103
(2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 53231132
(1R,2S,3R,5R)-3-[2-amino-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10924939
5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol
CID 141499837
3-[(2S,3S,4R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide
CID 91143028
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol
CID 56945513
(3aR,4R,6S,6aS)-4-[6-(2,2-difluoroethylamino)-2-prop-1-ynylpurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155374705

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol?
The IUPAC name of (2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol (CID 87662061) is (2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol.
What is the SMILES notation for (2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol?
The canonical SMILES for (2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol is CONc1nc(C#CC[C@@H](C)O)nc2c1ncn2[C@@H]1OCC(O)(O)C1(O)O.
What is the InChIKey of (2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol?
The InChIKey is KFVBGSHNYRACGK-AMIZOPFISA-N. The full InChI is InChI=1S/C15H19N5O7/c1-8(21)4-3-5-9-17-11(19-26-2)10-12(18-9)20(7-16-10)13-15(24,25)14(22,23)6-27-13/h7-8,13,21-25H,4,6H2,1-2H3,(H,17,18,19)/t8-,13-/m1/s1.
What are the key properties of (2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol?
(2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol has a molecular weight of 381.35 g/mol, XLogP of -2.19, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(4R)-4-hydroxypent-1-ynyl]-6-(methoxyamino)purin-9-yl]oxolane-3,3,4,4-tetrol is sourced from PubChem (CID 87662061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).