2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C18H25N5O8 — CID 136723207

About 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 136723207) has the molecular formula C18H25N5O8 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 136723207
• Molecular Formula: C18H25N5O8
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.17
• IUPAC Name: 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Nc1nc2c(c(CN[C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C18H25N5O8/c19-18-21-15-10(16(30)22-18)6(3-20-7-1-2-8(25)11(7)26)4-23(15)17-14(29)13(28)12(27)9(5-24)31-17/h1-2,4,7-9,11-14,17,20,24-29H,3,5H2,(H3,19,21,22,30)/t7-,8-,9+,11+,12+,13-,14-,17-/m0/s1
• InChIKey: VKPXZNSPANAPBK-SXUFLAOUSA-N
• XLogP: -3.97
• TPSA: 219.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 136723207) is 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2c(c(CN[C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is VKPXZNSPANAPBK-SXUFLAOUSA-N. The full InChI is InChI=1S/C18H25N5O8/c19-18-21-15-10(16(30)22-18)6(3-20-7-1-2-8(25)11(7)26)4-23(15)17-14(29)13(28)12(27)9(5-24)31-17/h1-2,4,7-9,11-14,17,20,24-29H,3,5H2,(H3,19,21,22,30)/t7-,8-,9+,11+,12+,13-,14-,17-/m0/s1.

What are the key properties of 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 439.43 g/mol, XLogP of -3.97, 5 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136723207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).