1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea

C20H30N4O12 — CID 122213600

IUPAC1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
SMILESO=C(Nc1ccccc1NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H30N4O12/c25-5-9-11(27)13(29)15(31)17(35-9)23-19(33)21-7-3-1-2-4-8(7)22-20(34)24-18-16(32)14(30)12(28)10(6-26)36-18/h1-4,9-18,25-32H,5-6H2,(H2,21,23,33)(H2,22,24,34)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeyMWVLKPRGYCIKOO-NNUBVHJDSA-N
MW518.48 g/mol
LogP-4.47
Rot. Bonds6

About 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea

1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea (PubChem CID 122213600) has the molecular formula C20H30N4O12 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
PubChem CID122213600
Molecular FormulaC20H30N4O12
Molecular Weight518.48 g/mol
Exact Mass518.19
IUPAC Name1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
SMILESO=C(Nc1ccccc1NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H30N4O12/c25-5-9-11(27)13(29)15(31)17(35-9)23-19(33)21-7-3-1-2-4-8(7)22-20(34)24-18-16(32)14(30)12(28)10(6-26)36-18/h1-4,9-18,25-32H,5-6H2,(H2,21,23,33)(H2,22,24,34)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeyMWVLKPRGYCIKOO-NNUBVHJDSA-N
XLogP-4.47
TPSA262.56 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 5-4.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea with MolForge

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Related Compounds

1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 25023344
2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid
CID 72999131
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 131856810
ethyl 4-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 129449560
ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 4983695
N'-pyridin-2-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxamide
CID 25227369
[2-[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-2-yl]amino]phenyl]carbamic acid
CID 69275456
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54500302

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea?
The IUPAC name of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea (CID 122213600) is 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea.
What is the SMILES notation for 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea?
The canonical SMILES for 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea is O=C(Nc1ccccc1NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea?
The InChIKey is MWVLKPRGYCIKOO-NNUBVHJDSA-N. The full InChI is InChI=1S/C20H30N4O12/c25-5-9-11(27)13(29)15(31)17(35-9)23-19(33)21-7-3-1-2-4-8(7)22-20(34)24-18-16(32)14(30)12(28)10(6-26)36-18/h1-4,9-18,25-32H,5-6H2,(H2,21,23,33)(H2,22,24,34)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea?
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea has a molecular weight of 518.48 g/mol, XLogP of -4.47, 6 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea is sourced from PubChem (CID 122213600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).