[(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate

C17H19BN5O5- — CID 143934412

IUPAC[(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate
SMILESCC1C(OB([O-])c2ccccc2)[C@@H](CO)OC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H19BN5O5/c1-9-13(28-18(26)10-5-3-2-4-6-10)11(7-24)27-16(9)23-8-20-12-14(23)21-17(19)22-15(12)25/h2-6,8-9,11,13,16,24H,7H2,1H3,(H3,19,21,22,25)/q-1/t9?,11-,13?,16?/m1/s1
InChIKeyXAZHKDCRDRFJIE-BEHILSFRSA-N
MW384.18 g/mol
LogP-1.63
Rot. Bonds5

About [(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate

[(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate (PubChem CID 143934412) has the molecular formula C17H19BN5O5- and a molecular weight of 384.18 g/mol. Its IUPAC name is [(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate.

Molecular Properties

Compound Name[(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate
PubChem CID143934412
Molecular FormulaC17H19BN5O5-
Molecular Weight384.18 g/mol
Exact Mass384.15
IUPAC Name[(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate
SMILESCC1C(OB([O-])c2ccccc2)[C@@H](CO)OC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H19BN5O5/c1-9-13(28-18(26)10-5-3-2-4-6-10)11(7-24)27-16(9)23-8-20-12-14(23)21-17(19)22-15(12)25/h2-6,8-9,11,13,16,24H,7H2,1H3,(H3,19,21,22,25)/q-1/t9?,11-,13?,16?/m1/s1
InChIKeyXAZHKDCRDRFJIE-BEHILSFRSA-N
XLogP-1.63
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 163261814
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137128754
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
Guanosine-3'-monophosphate disodium
CID 170847403

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate?
The IUPAC name of [(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate (CID 143934412) is [(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate.
What is the SMILES notation for [(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate?
The canonical SMILES for [(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate is CC1C(OB([O-])c2ccccc2)[C@@H](CO)OC1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate?
The InChIKey is XAZHKDCRDRFJIE-BEHILSFRSA-N. The full InChI is InChI=1S/C17H19BN5O5/c1-9-13(28-18(26)10-5-3-2-4-6-10)11(7-24)27-16(9)23-8-20-12-14(23)21-17(19)22-15(12)25/h2-6,8-9,11,13,16,24H,7H2,1H3,(H3,19,21,22,25)/q-1/t9?,11-,13?,16?/m1/s1.
What are the key properties of [(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate?
[(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate has a molecular weight of 384.18 g/mol, XLogP of -1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenylborinate is sourced from PubChem (CID 143934412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).