2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid

C27H27N3O8S — CID 102390121

About 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid

2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid (PubChem CID 102390121) has the molecular formula C27H27N3O8S and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid
• PubChem CID: 102390121
• Molecular Formula: C27H27N3O8S
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid
• SMILES: Cc1cn([C@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](C(O)SCC(=O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H27N3O8S/c1-14-11-30(26(35)29-24(14)33)21-10-20(23(38-21)25(34)39-13-22(31)32)28-27(36)37-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,11,19-21,23,25,34H,10,12-13H2,1H3,(H,28,36)(H,31,32)(H,29,33,35)/t20-,21-,23+,25?/m1/s1
• InChIKey: YPPHKXUVOYEFMC-MDNTWPGZSA-N
• XLogP: 2.18
• TPSA: 159.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid?

The IUPAC name of 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid (CID 102390121) is 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid.

What is the SMILES notation for 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid?

The canonical SMILES for 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid is Cc1cn([C@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](C(O)SCC(=O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid?

The InChIKey is YPPHKXUVOYEFMC-MDNTWPGZSA-N. The full InChI is InChI=1S/C27H27N3O8S/c1-14-11-30(26(35)29-24(14)33)21-10-20(23(38-21)25(34)39-13-22(31)32)28-27(36)37-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,11,19-21,23,25,34H,10,12-13H2,1H3,(H,28,36)(H,31,32)(H,29,33,35)/t20-,21-,23+,25?/m1/s1.

What are the key properties of 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid?

2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid has a molecular weight of 553.59 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid is sourced from PubChem (CID 102390121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).