1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone

C33H35N5O7 — CID 154519411

IUPAC1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](N3CN=C4C3=NC=NC4(N)C(C)=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H35N5O7/c1-20(39)33(34)29-30(35-18-37-33)38(19-36-29)31-28(41)27(40)26(45-31)17-44-32(21-7-5-4-6-8-21,22-9-13-24(42-2)14-10-22)23-11-15-25(43-3)16-12-23/h4-16,18,26-28,31,40-41H,17,19,34H2,1-3H3/t26-,27-,28-,31-,33?/m1/s1
InChIKeyUKEDBFFKBMDHNG-VGEKKNJFSA-N
MW613.67 g/mol
LogP1.86
Rot. Bonds10

About 1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone

1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone (PubChem CID 154519411) has the molecular formula C33H35N5O7 and a molecular weight of 613.67 g/mol. Its IUPAC name is 1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone.

Molecular Properties

Compound Name1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone
PubChem CID154519411
Molecular FormulaC33H35N5O7
Molecular Weight613.67 g/mol
Exact Mass613.25
IUPAC Name1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](N3CN=C4C3=NC=NC4(N)C(C)=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H35N5O7/c1-20(39)33(34)29-30(35-18-37-33)38(19-36-29)31-28(41)27(40)26(45-31)17-44-32(21-7-5-4-6-8-21,22-9-13-24(42-2)14-10-22)23-11-15-25(43-3)16-12-23/h4-16,18,26-28,31,40-41H,17,19,34H2,1-3H3/t26-,27-,28-,31-,33?/m1/s1
InChIKeyUKEDBFFKBMDHNG-VGEKKNJFSA-N
XLogP1.86
TPSA160.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione
CID 74408739
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 14410867
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
(2S,3R,4S,5R)-2-methoxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 102329501
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxane-3,4,5-triol
CID 10994273
[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 162535210
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093511
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
CID 122446943
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 23257701
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 25228406
(2R,4R,5R,6R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15693464

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone?
The IUPAC name of 1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone (CID 154519411) is 1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone.
What is the SMILES notation for 1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone?
The canonical SMILES for 1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone is COc1ccc(C(OC[C@H]2O[C@@H](N3CN=C4C3=NC=NC4(N)C(C)=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone?
The InChIKey is UKEDBFFKBMDHNG-VGEKKNJFSA-N. The full InChI is InChI=1S/C33H35N5O7/c1-20(39)33(34)29-30(35-18-37-33)38(19-36-29)31-28(41)27(40)26(45-31)17-44-32(21-7-5-4-6-8-21,22-9-13-24(42-2)14-10-22)23-11-15-25(43-3)16-12-23/h4-16,18,26-28,31,40-41H,17,19,34H2,1-3H3/t26-,27-,28-,31-,33?/m1/s1.
What are the key properties of 1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone?
1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone has a molecular weight of 613.67 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone is sourced from PubChem (CID 154519411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).