propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate

C18H28FN5O8P2 — CID 130470088

About propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate (PubChem CID 130470088) has the molecular formula C18H28FN5O8P2 and a molecular weight of 523.40 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate
• PubChem CID: 130470088
• Molecular Formula: C18H28FN5O8P2
• Molecular Weight: 523.40 g/mol
• Exact Mass: 523.14
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OP)OC[C@H]1OC(n2cc(F)c3c(N)ncnc32)[C@](C)(O)[C@H]1O
• InChI: InChI=1S/C18H28FN5O8P2/c1-8(2)30-16(26)9(3)23-34(28,32-33)29-6-11-13(25)18(4,27)17(31-11)24-5-10(19)12-14(20)21-7-22-15(12)24/h5,7-9,11,13,17,25,27H,6,33H2,1-4H3,(H,23,28)(H2,20,21,22)/t9-,11+,13-,17?,18+,34?/m0/s1
• InChIKey: SXNSCAAYYBFIHK-BUIXRKRNSA-N
• XLogP: 1.02
• TPSA: 180.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.40
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate (CID 130470088) is propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OP)OC[C@H]1OC(n2cc(F)c3c(N)ncnc32)[C@](C)(O)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate?

The InChIKey is SXNSCAAYYBFIHK-BUIXRKRNSA-N. The full InChI is InChI=1S/C18H28FN5O8P2/c1-8(2)30-16(26)9(3)23-34(28,32-33)29-6-11-13(25)18(4,27)17(31-11)24-5-10(19)12-14(20)21-7-22-15(12)24/h5,7-9,11,13,17,25,27H,6,33H2,1-4H3,(H,23,28)(H2,20,21,22)/t9-,11+,13-,17?,18+,34?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate has a molecular weight of 523.40 g/mol, XLogP of 1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phosphanyloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130470088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).