1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

C30H29IN2O8 — CID 70300371

IUPAC1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)[C@@]2(n3cc(I)c(=O)[nH]c3=O)O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H29IN2O8/c1-39-21-12-8-19(9-13-21)29(18-6-4-3-5-7-18,20-10-14-22(40-2)15-11-20)30(26(36)25(35)24(17-34)41-30)33-16-23(31)27(37)32-28(33)38/h3-16,24-26,34-36H,17H2,1-2H3,(H,32,37,38)/t24-,25-,26-,30+/m1/s1
InChIKeyZEALSQMAUIMWRA-JALVRWGXSA-N
MW672.47 g/mol
LogP1.96
Rot. Bonds8

About 1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 70300371) has the molecular formula C30H29IN2O8 and a molecular weight of 672.47 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
PubChem CID70300371
Molecular FormulaC30H29IN2O8
Molecular Weight672.47 g/mol
Exact Mass672.10
IUPAC Name1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)[C@@]2(n3cc(I)c(=O)[nH]c3=O)O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H29IN2O8/c1-39-21-12-8-19(9-13-21)29(18-6-4-3-5-7-18,20-10-14-22(40-2)15-11-20)30(26(36)25(35)24(17-34)41-30)33-16-23(31)27(37)32-28(33)38/h3-16,24-26,34-36H,17H2,1-2H3,(H,32,37,38)/t24-,25-,26-,30+/m1/s1
InChIKeyZEALSQMAUIMWRA-JALVRWGXSA-N
XLogP1.96
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.47
LogP ≤ 51.96
H-Bond Donors ≤ 54
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

5'-O-(4,4'-Dimethoxytrityl)thymidine
CID 162419
3'-O-(4,4'-Dimethoxytrityl)-thymidine
CID 2729833
5'-O-(bis(4-methoxyphenyl)benzyl)-2'-deoxyuridine
CID 90230
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 71457503
5'-O-(Bis(4-methoxyphenyl)phenylmethyl)uridine
CID 11763309
5'-O-(p,p'-dimethoxytrityl)thymidine 3'-(hydrogen succinate)
CID 11114924
(E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide
CID 15484915
1-{5-[Bis(4-methoxyphenyl)(phenyl)methoxy]-4-hydroxytetrahydrofuran-2-yl}-5-methylpyrimidine-2,4(1H,3H)-dione
CID 497648
DMT(-5)Ribf2Ac3Ac(b)-uracil-1-yl
CID 11181184
1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 76332168
(2R,3S,5R)-2-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl hydrogen phosphonate
CID 11017497
5'-O-DMTr-5-Iodo-2'-deoxyuridine
CID 3787123

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 70300371) is 1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)[C@@]2(n3cc(I)c(=O)[nH]c3=O)O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is ZEALSQMAUIMWRA-JALVRWGXSA-N. The full InChI is InChI=1S/C30H29IN2O8/c1-39-21-12-8-19(9-13-21)29(18-6-4-3-5-7-18,20-10-14-22(40-2)15-11-20)30(26(36)25(35)24(17-34)41-30)33-16-23(31)27(37)32-28(33)38/h3-16,24-26,34-36H,17H2,1-2H3,(H,32,37,38)/t24-,25-,26-,30+/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 672.47 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-2-[bis(4-methoxyphenyl)-phenylmethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 70300371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).