1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C22H35N3O14 — CID 159199877

IUPAC1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCC1C(O)[C@H](O)[C@H](CO)O[C@@H]1O[C@@H]1O[C@H](C[C@@H](O)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(O)C(O)[C@H]1N
InChIInChI=1S/C22H35N3O14/c1-6-12(29)14(31)9(5-26)37-20(6)39-21-11(23)15(32)13(30)8(36-21)4-7(27)18-16(33)17(34)19(38-18)25-3-2-10(28)24-22(25)35/h2-3,6-9,11-21,26-27,29-34H,4-5,23H2,1H3,(H,24,28,35)/t6?,7-,8-,9+,11-,12?,13?,14-,15?,16+,17-,18?,19-,20-,21+/m1/s1
InChIKeyKPDORVDGNZPDMM-JWUQCJFESA-N
MW565.53 g/mol
LogP-6.23
Rot. Bonds7

About 1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 159199877) has the molecular formula C22H35N3O14 and a molecular weight of 565.53 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID159199877
Molecular FormulaC22H35N3O14
Molecular Weight565.53 g/mol
Exact Mass565.21
IUPAC Name1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCC1C(O)[C@H](O)[C@H](CO)O[C@@H]1O[C@@H]1O[C@H](C[C@@H](O)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(O)C(O)[C@H]1N
InChIInChI=1S/C22H35N3O14/c1-6-12(29)14(31)9(5-26)37-20(6)39-21-11(23)15(32)13(30)8(36-21)4-7(27)18-16(33)17(34)19(38-18)25-3-2-10(28)24-22(25)35/h2-3,6-9,11-21,26-27,29-34H,4-5,23H2,1H3,(H,24,28,35)/t6?,7-,8-,9+,11-,12?,13?,14-,15?,16+,17-,18?,19-,20-,21+/m1/s1
InChIKeyKPDORVDGNZPDMM-JWUQCJFESA-N
XLogP-6.23
TPSA279.64 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 5-6.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

N-[2-[3-(decanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]decanamide
CID 146620952
(Z)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide
CID 71308289
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
(E)-N-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide
CID 125033026
(E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]heptadec-2-enamide
CID 154735149
1-[(2R,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 59094298
1-[(2R,4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91049641
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 159199877) is 1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is CC1C(O)[C@H](O)[C@H](CO)O[C@@H]1O[C@@H]1O[C@H](C[C@@H](O)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(O)C(O)[C@H]1N.
What is the InChIKey of 1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KPDORVDGNZPDMM-JWUQCJFESA-N. The full InChI is InChI=1S/C22H35N3O14/c1-6-12(29)14(31)9(5-26)37-20(6)39-21-11(23)15(32)13(30)8(36-21)4-7(27)18-16(33)17(34)19(38-18)25-3-2-10(28)24-22(25)35/h2-3,6-9,11-21,26-27,29-34H,4-5,23H2,1H3,(H,24,28,35)/t6?,7-,8-,9+,11-,12?,13?,14-,15?,16+,17-,18?,19-,20-,21+/m1/s1.
What are the key properties of 1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 565.53 g/mol, XLogP of -6.23, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-5-[(1R)-2-[(2R,5R,6S)-5-amino-6-[(2R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 159199877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).