1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

C30H29IN2O8 — CID 25228406

IUPAC1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(I)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H29IN2O8/c1-38-21-12-8-19(9-13-21)30(18-6-4-3-5-7-18,20-10-14-22(39-2)15-11-20)40-17-24-25(34)26(35)28(41-24)33-16-23(31)27(36)32-29(33)37/h3-16,24-26,28,34-35H,17H2,1-2H3,(H,32,36,37)/t24-,25-,26-,28-/m1/s1
InChIKeyGOLQPGCNIAQGQO-IYUNARRTSA-N
MW672.47 g/mol
LogP2.79
Rot. Bonds9

About 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 25228406) has the molecular formula C30H29IN2O8 and a molecular weight of 672.47 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
PubChem CID25228406
Molecular FormulaC30H29IN2O8
Molecular Weight672.47 g/mol
Exact Mass672.10
IUPAC Name1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(I)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H29IN2O8/c1-38-21-12-8-19(9-13-21)30(18-6-4-3-5-7-18,20-10-14-22(39-2)15-11-20)40-17-24-25(34)26(35)28(41-24)33-16-23(31)27(36)32-29(33)37/h3-16,24-26,28,34-35H,17H2,1-2H3,(H,32,36,37)/t24-,25-,26-,28-/m1/s1
InChIKeyGOLQPGCNIAQGQO-IYUNARRTSA-N
XLogP2.79
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.47
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 25228521
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
1-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14352037
1-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 96568104
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14409067
1-[(2R,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[3-fluoro-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14752959
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 14410867

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 25228406) is 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(I)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is GOLQPGCNIAQGQO-IYUNARRTSA-N. The full InChI is InChI=1S/C30H29IN2O8/c1-38-21-12-8-19(9-13-21)30(18-6-4-3-5-7-18,20-10-14-22(39-2)15-11-20)40-17-24-25(34)26(35)28(41-24)33-16-23(31)27(36)32-29(33)37/h3-16,24-26,28,34-35H,17H2,1-2H3,(H,32,36,37)/t24-,25-,26-,28-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 672.47 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 25228406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).